mirror of
https://github.com/Cantera/cantera.git
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6214 lines
198 KiB
XML
Executable File
6214 lines
198 KiB
XML
Executable File
<?xml version="1.0"?>
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<ctml>
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<validate reactions="yes" species="yes"/>
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<!-- phase gri30 -->
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<phase dim="3" id="gri30">
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<elementArray datasrc="elements.xml">O H C N Ar </elementArray>
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<speciesArray datasrc="#species_data">
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H2 H O O2 OH H2O HO2 H2O2 C CH
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CH2 CH2(S) CH3 CH4 CO CO2 HCO CH2O CH2OH CH3O
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CH3OH C2H C2H2 C2H3 C2H4 C2H5 C2H6 HCCO CH2CO HCCOH
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N NH NH2 NH3 NNH NO NO2 N2O HNO CN
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HCN H2CN HCNN HCNO HOCN HNCO NCO N2 AR C3H7
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C3H8 CH2CHO CH3CHO </speciesArray>
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<reactionArray datasrc="#reaction_data"/>
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<state>
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<temperature units="K">300.0</temperature>
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<pressure units="Pa">101325.0</pressure>
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</state>
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<thermo model="IdealGas"/>
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<kinetics model="GRI30"/>
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<transport model="None"/>
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</phase>
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<!-- phase gri30_mix -->
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<phase dim="3" id="gri30_mix">
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<elementArray datasrc="elements.xml">O H C N Ar </elementArray>
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<speciesArray datasrc="#species_data">
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H2 H O O2 OH H2O HO2 H2O2 C CH
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CH2 CH2(S) CH3 CH4 CO CO2 HCO CH2O CH2OH CH3O
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CH3OH C2H C2H2 C2H3 C2H4 C2H5 C2H6 HCCO CH2CO HCCOH
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N NH NH2 NH3 NNH NO NO2 N2O HNO CN
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HCN H2CN HCNN HCNO HOCN HNCO NCO N2 AR C3H7
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C3H8 CH2CHO CH3CHO </speciesArray>
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<reactionArray datasrc="#reaction_data"/>
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<state>
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<temperature units="K">300.0</temperature>
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<pressure units="Pa">101325.0</pressure>
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</state>
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<thermo model="IdealGas"/>
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<kinetics model="GRI30"/>
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<transport model="Mix"/>
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</phase>
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<!-- phase gri30_multi -->
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<phase dim="3" id="gri30_multi">
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<elementArray datasrc="elements.xml">O H C N Ar </elementArray>
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<speciesArray datasrc="#species_data">
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H2 H O O2 OH H2O HO2 H2O2 C CH
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CH2 CH2(S) CH3 CH4 CO CO2 HCO CH2O CH2OH CH3O
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CH3OH C2H C2H2 C2H3 C2H4 C2H5 C2H6 HCCO CH2CO HCCOH
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N NH NH2 NH3 NNH NO NO2 N2O HNO CN
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HCN H2CN HCNN HCNO HOCN HNCO NCO N2 AR C3H7
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C3H8 CH2CHO CH3CHO </speciesArray>
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<reactionArray datasrc="#reaction_data"/>
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<state>
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<temperature units="K">300.0</temperature>
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<pressure units="Pa">101325.0</pressure>
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</state>
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<thermo model="IdealGas"/>
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<kinetics model="GRI30"/>
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<transport model="Multi"/>
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</phase>
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<!-- species definitions -->
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<speciesData id="species_data">
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<!-- species H2 -->
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<species name="H2">
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<atomArray>H:2 </atomArray>
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<note>TPIS78</note>
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<thermo>
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<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
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<floatArray name="coeffs" size="7">
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2.344331120E+00, 7.980520750E-03, -1.947815100E-05, 2.015720940E-08,
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-7.376117610E-12, -9.179351730E+02, 6.830102380E-01</floatArray>
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</NASA>
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<NASA Tmax="3500.0" Tmin="1000.0" P0="100000.0">
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<floatArray name="coeffs" size="7">
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3.337279200E+00, -4.940247310E-05, 4.994567780E-07, -1.795663940E-10,
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2.002553760E-14, -9.501589220E+02, -3.205023310E+00</floatArray>
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</NASA>
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</thermo>
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<transport model="gas_transport">
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<string title="geometry">linear</string>
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<LJ_welldepth units="K">38.000</LJ_welldepth>
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<LJ_diameter units="A">2.920</LJ_diameter>
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<dipoleMoment units="Debye">0.000</dipoleMoment>
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<polarizability units="A3">0.790</polarizability>
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<rotRelax>280.000</rotRelax>
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</transport>
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</species>
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<!-- species H -->
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<species name="H">
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<atomArray>H:1 </atomArray>
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<note>L 7/88</note>
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<thermo>
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<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
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<floatArray name="coeffs" size="7">
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2.500000000E+00, 7.053328190E-13, -1.995919640E-15, 2.300816320E-18,
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-9.277323320E-22, 2.547365990E+04, -4.466828530E-01</floatArray>
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</NASA>
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<NASA Tmax="3500.0" Tmin="1000.0" P0="100000.0">
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<floatArray name="coeffs" size="7">
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2.500000010E+00, -2.308429730E-11, 1.615619480E-14, -4.735152350E-18,
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4.981973570E-22, 2.547365990E+04, -4.466829140E-01</floatArray>
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</NASA>
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</thermo>
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<transport model="gas_transport">
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<string title="geometry">atom</string>
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<LJ_welldepth units="K">145.000</LJ_welldepth>
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<LJ_diameter units="A">2.050</LJ_diameter>
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<dipoleMoment units="Debye">0.000</dipoleMoment>
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<polarizability units="A3">0.000</polarizability>
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<rotRelax>0.000</rotRelax>
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</transport>
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</species>
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<!-- species O -->
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<species name="O">
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<atomArray>O:1 </atomArray>
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<note>L 1/90</note>
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<thermo>
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<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
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<floatArray name="coeffs" size="7">
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3.168267100E+00, -3.279318840E-03, 6.643063960E-06, -6.128066240E-09,
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2.112659710E-12, 2.912225920E+04, 2.051933460E+00</floatArray>
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</NASA>
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<NASA Tmax="3500.0" Tmin="1000.0" P0="100000.0">
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<floatArray name="coeffs" size="7">
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2.569420780E+00, -8.597411370E-05, 4.194845890E-08, -1.001777990E-11,
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1.228336910E-15, 2.921757910E+04, 4.784338640E+00</floatArray>
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</NASA>
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</thermo>
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<transport model="gas_transport">
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<string title="geometry">atom</string>
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<LJ_welldepth units="K">80.000</LJ_welldepth>
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<LJ_diameter units="A">2.750</LJ_diameter>
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<dipoleMoment units="Debye">0.000</dipoleMoment>
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<polarizability units="A3">0.000</polarizability>
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<rotRelax>0.000</rotRelax>
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</transport>
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</species>
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<!-- species O2 -->
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<species name="O2">
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<atomArray>O:2 </atomArray>
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<note>TPIS89</note>
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<thermo>
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<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
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<floatArray name="coeffs" size="7">
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3.782456360E+00, -2.996734160E-03, 9.847302010E-06, -9.681295090E-09,
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3.243728370E-12, -1.063943560E+03, 3.657675730E+00</floatArray>
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</NASA>
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<NASA Tmax="3500.0" Tmin="1000.0" P0="100000.0">
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<floatArray name="coeffs" size="7">
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3.282537840E+00, 1.483087540E-03, -7.579666690E-07, 2.094705550E-10,
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-2.167177940E-14, -1.088457720E+03, 5.453231290E+00</floatArray>
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</NASA>
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</thermo>
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<transport model="gas_transport">
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<string title="geometry">linear</string>
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<LJ_welldepth units="K">107.400</LJ_welldepth>
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<LJ_diameter units="A">3.460</LJ_diameter>
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<dipoleMoment units="Debye">0.000</dipoleMoment>
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<polarizability units="A3">1.600</polarizability>
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<rotRelax>3.800</rotRelax>
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</transport>
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</species>
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<!-- species OH -->
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<species name="OH">
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<atomArray>H:1 O:1 </atomArray>
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<note>RUS 78</note>
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<thermo>
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<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
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<floatArray name="coeffs" size="7">
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|
3.992015430E+00, -2.401317520E-03, 4.617938410E-06, -3.881133330E-09,
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1.364114700E-12, 3.615080560E+03, -1.039254580E-01</floatArray>
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</NASA>
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<NASA Tmax="3500.0" Tmin="1000.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
3.092887670E+00, 5.484297160E-04, 1.265052280E-07, -8.794615560E-11,
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1.174123760E-14, 3.858657000E+03, 4.476696100E+00</floatArray>
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</NASA>
|
|
</thermo>
|
|
<transport model="gas_transport">
|
|
<string title="geometry">linear</string>
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|
<LJ_welldepth units="K">80.000</LJ_welldepth>
|
|
<LJ_diameter units="A">2.750</LJ_diameter>
|
|
<dipoleMoment units="Debye">0.000</dipoleMoment>
|
|
<polarizability units="A3">0.000</polarizability>
|
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<rotRelax>0.000</rotRelax>
|
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</transport>
|
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</species>
|
|
|
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<!-- species H2O -->
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<species name="H2O">
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<atomArray>H:2 O:1 </atomArray>
|
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<note>L 8/89</note>
|
|
<thermo>
|
|
<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
4.198640560E+00, -2.036434100E-03, 6.520402110E-06, -5.487970620E-09,
|
|
1.771978170E-12, -3.029372670E+04, -8.490322080E-01</floatArray>
|
|
</NASA>
|
|
<NASA Tmax="3500.0" Tmin="1000.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
3.033992490E+00, 2.176918040E-03, -1.640725180E-07, -9.704198700E-11,
|
|
1.682009920E-14, -3.000429710E+04, 4.966770100E+00</floatArray>
|
|
</NASA>
|
|
</thermo>
|
|
<transport model="gas_transport">
|
|
<string title="geometry">nonlinear</string>
|
|
<LJ_welldepth units="K">572.400</LJ_welldepth>
|
|
<LJ_diameter units="A">2.600</LJ_diameter>
|
|
<dipoleMoment units="Debye">1.840</dipoleMoment>
|
|
<polarizability units="A3">0.000</polarizability>
|
|
<rotRelax>4.000</rotRelax>
|
|
</transport>
|
|
</species>
|
|
|
|
<!-- species HO2 -->
|
|
<species name="HO2">
|
|
<atomArray>H:1 O:2 </atomArray>
|
|
<note>L 5/89</note>
|
|
<thermo>
|
|
<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
4.301798010E+00, -4.749120510E-03, 2.115828910E-05, -2.427638940E-08,
|
|
9.292251240E-12, 2.948080400E+02, 3.716662450E+00</floatArray>
|
|
</NASA>
|
|
<NASA Tmax="3500.0" Tmin="1000.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
4.017210900E+00, 2.239820130E-03, -6.336581500E-07, 1.142463700E-10,
|
|
-1.079085350E-14, 1.118567130E+02, 3.785102150E+00</floatArray>
|
|
</NASA>
|
|
</thermo>
|
|
<transport model="gas_transport">
|
|
<string title="geometry">nonlinear</string>
|
|
<LJ_welldepth units="K">107.400</LJ_welldepth>
|
|
<LJ_diameter units="A">3.460</LJ_diameter>
|
|
<dipoleMoment units="Debye">0.000</dipoleMoment>
|
|
<polarizability units="A3">0.000</polarizability>
|
|
<rotRelax>1.000</rotRelax>
|
|
</transport>
|
|
</species>
|
|
|
|
<!-- species H2O2 -->
|
|
<species name="H2O2">
|
|
<atomArray>H:2 O:2 </atomArray>
|
|
<note>L 7/88</note>
|
|
<thermo>
|
|
<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
4.276112690E+00, -5.428224170E-04, 1.673357010E-05, -2.157708130E-08,
|
|
8.624543630E-12, -1.770258210E+04, 3.435050740E+00</floatArray>
|
|
</NASA>
|
|
<NASA Tmax="3500.0" Tmin="1000.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
4.165002850E+00, 4.908316940E-03, -1.901392250E-06, 3.711859860E-10,
|
|
-2.879083050E-14, -1.786178770E+04, 2.916156620E+00</floatArray>
|
|
</NASA>
|
|
</thermo>
|
|
<transport model="gas_transport">
|
|
<string title="geometry">nonlinear</string>
|
|
<LJ_welldepth units="K">107.400</LJ_welldepth>
|
|
<LJ_diameter units="A">3.460</LJ_diameter>
|
|
<dipoleMoment units="Debye">0.000</dipoleMoment>
|
|
<polarizability units="A3">0.000</polarizability>
|
|
<rotRelax>3.800</rotRelax>
|
|
</transport>
|
|
</species>
|
|
|
|
<!-- species C -->
|
|
<species name="C">
|
|
<atomArray>C:1 </atomArray>
|
|
<note>L11/88</note>
|
|
<thermo>
|
|
<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
2.554239550E+00, -3.215377240E-04, 7.337922450E-07, -7.322348890E-10,
|
|
2.665214460E-13, 8.544388320E+04, 4.531308480E+00</floatArray>
|
|
</NASA>
|
|
<NASA Tmax="3500.0" Tmin="1000.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
2.492668880E+00, 4.798892840E-05, -7.243350200E-08, 3.742910290E-11,
|
|
-4.872778930E-15, 8.545129530E+04, 4.801503730E+00</floatArray>
|
|
</NASA>
|
|
</thermo>
|
|
<transport model="gas_transport">
|
|
<string title="geometry">atom</string>
|
|
<LJ_welldepth units="K">71.400</LJ_welldepth>
|
|
<LJ_diameter units="A">3.300</LJ_diameter>
|
|
<dipoleMoment units="Debye">0.000</dipoleMoment>
|
|
<polarizability units="A3">0.000</polarizability>
|
|
<rotRelax>0.000</rotRelax>
|
|
</transport>
|
|
</species>
|
|
|
|
<!-- species CH -->
|
|
<species name="CH">
|
|
<atomArray>H:1 C:1 </atomArray>
|
|
<note>TPIS79</note>
|
|
<thermo>
|
|
<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
3.489816650E+00, 3.238355410E-04, -1.688990650E-06, 3.162173270E-09,
|
|
-1.406090670E-12, 7.079729340E+04, 2.084011080E+00</floatArray>
|
|
</NASA>
|
|
<NASA Tmax="3500.0" Tmin="1000.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
2.878464730E+00, 9.709136810E-04, 1.444456550E-07, -1.306878490E-10,
|
|
1.760793830E-14, 7.101243640E+04, 5.484979990E+00</floatArray>
|
|
</NASA>
|
|
</thermo>
|
|
<transport model="gas_transport">
|
|
<string title="geometry">linear</string>
|
|
<LJ_welldepth units="K">80.000</LJ_welldepth>
|
|
<LJ_diameter units="A">2.750</LJ_diameter>
|
|
<dipoleMoment units="Debye">0.000</dipoleMoment>
|
|
<polarizability units="A3">0.000</polarizability>
|
|
<rotRelax>0.000</rotRelax>
|
|
</transport>
|
|
</species>
|
|
|
|
<!-- species CH2 -->
|
|
<species name="CH2">
|
|
<atomArray>H:2 C:1 </atomArray>
|
|
<note>L S/93</note>
|
|
<thermo>
|
|
<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
3.762678670E+00, 9.688721430E-04, 2.794898410E-06, -3.850911530E-09,
|
|
1.687417190E-12, 4.600404010E+04, 1.562531850E+00</floatArray>
|
|
</NASA>
|
|
<NASA Tmax="3500.0" Tmin="1000.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
2.874101130E+00, 3.656392920E-03, -1.408945970E-06, 2.601795490E-10,
|
|
-1.877275670E-14, 4.626360400E+04, 6.171193240E+00</floatArray>
|
|
</NASA>
|
|
</thermo>
|
|
<transport model="gas_transport">
|
|
<string title="geometry">linear</string>
|
|
<LJ_welldepth units="K">144.000</LJ_welldepth>
|
|
<LJ_diameter units="A">3.800</LJ_diameter>
|
|
<dipoleMoment units="Debye">0.000</dipoleMoment>
|
|
<polarizability units="A3">0.000</polarizability>
|
|
<rotRelax>0.000</rotRelax>
|
|
</transport>
|
|
</species>
|
|
|
|
<!-- species CH2(S) -->
|
|
<species name="CH2(S)">
|
|
<atomArray>H:2 C:1 </atomArray>
|
|
<note>L S/93</note>
|
|
<thermo>
|
|
<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
4.198604110E+00, -2.366614190E-03, 8.232962200E-06, -6.688159810E-09,
|
|
1.943147370E-12, 5.049681630E+04, -7.691189670E-01</floatArray>
|
|
</NASA>
|
|
<NASA Tmax="3500.0" Tmin="1000.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
2.292038420E+00, 4.655886370E-03, -2.011919470E-06, 4.179060000E-10,
|
|
-3.397163650E-14, 5.092599970E+04, 8.626501690E+00</floatArray>
|
|
</NASA>
|
|
</thermo>
|
|
<transport model="gas_transport">
|
|
<string title="geometry">linear</string>
|
|
<LJ_welldepth units="K">144.000</LJ_welldepth>
|
|
<LJ_diameter units="A">3.800</LJ_diameter>
|
|
<dipoleMoment units="Debye">0.000</dipoleMoment>
|
|
<polarizability units="A3">0.000</polarizability>
|
|
<rotRelax>0.000</rotRelax>
|
|
</transport>
|
|
</species>
|
|
|
|
<!-- species CH3 -->
|
|
<species name="CH3">
|
|
<atomArray>H:3 C:1 </atomArray>
|
|
<note>L11/89</note>
|
|
<thermo>
|
|
<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
3.673590400E+00, 2.010951750E-03, 5.730218560E-06, -6.871174250E-09,
|
|
2.543857340E-12, 1.644499880E+04, 1.604564330E+00</floatArray>
|
|
</NASA>
|
|
<NASA Tmax="3500.0" Tmin="1000.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
2.285717720E+00, 7.239900370E-03, -2.987143480E-06, 5.956846440E-10,
|
|
-4.671543940E-14, 1.677558430E+04, 8.480071790E+00</floatArray>
|
|
</NASA>
|
|
</thermo>
|
|
<transport model="gas_transport">
|
|
<string title="geometry">linear</string>
|
|
<LJ_welldepth units="K">144.000</LJ_welldepth>
|
|
<LJ_diameter units="A">3.800</LJ_diameter>
|
|
<dipoleMoment units="Debye">0.000</dipoleMoment>
|
|
<polarizability units="A3">0.000</polarizability>
|
|
<rotRelax>0.000</rotRelax>
|
|
</transport>
|
|
</species>
|
|
|
|
<!-- species CH4 -->
|
|
<species name="CH4">
|
|
<atomArray>H:4 C:1 </atomArray>
|
|
<note>L 8/88</note>
|
|
<thermo>
|
|
<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
5.149876130E+00, -1.367097880E-02, 4.918005990E-05, -4.847430260E-08,
|
|
1.666939560E-11, -1.024664760E+04, -4.641303760E+00</floatArray>
|
|
</NASA>
|
|
<NASA Tmax="3500.0" Tmin="1000.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
7.485149500E-02, 1.339094670E-02, -5.732858090E-06, 1.222925350E-09,
|
|
-1.018152300E-13, -9.468344590E+03, 1.843731800E+01</floatArray>
|
|
</NASA>
|
|
</thermo>
|
|
<transport model="gas_transport">
|
|
<string title="geometry">nonlinear</string>
|
|
<LJ_welldepth units="K">141.400</LJ_welldepth>
|
|
<LJ_diameter units="A">3.750</LJ_diameter>
|
|
<dipoleMoment units="Debye">0.000</dipoleMoment>
|
|
<polarizability units="A3">2.600</polarizability>
|
|
<rotRelax>13.000</rotRelax>
|
|
</transport>
|
|
</species>
|
|
|
|
<!-- species CO -->
|
|
<species name="CO">
|
|
<atomArray>C:1 O:1 </atomArray>
|
|
<note>TPIS79</note>
|
|
<thermo>
|
|
<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
3.579533470E+00, -6.103536800E-04, 1.016814330E-06, 9.070058840E-10,
|
|
-9.044244990E-13, -1.434408600E+04, 3.508409280E+00</floatArray>
|
|
</NASA>
|
|
<NASA Tmax="3500.0" Tmin="1000.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
2.715185610E+00, 2.062527430E-03, -9.988257710E-07, 2.300530080E-10,
|
|
-2.036477160E-14, -1.415187240E+04, 7.818687720E+00</floatArray>
|
|
</NASA>
|
|
</thermo>
|
|
<transport model="gas_transport">
|
|
<string title="geometry">linear</string>
|
|
<LJ_welldepth units="K">98.100</LJ_welldepth>
|
|
<LJ_diameter units="A">3.650</LJ_diameter>
|
|
<dipoleMoment units="Debye">0.000</dipoleMoment>
|
|
<polarizability units="A3">1.950</polarizability>
|
|
<rotRelax>1.800</rotRelax>
|
|
</transport>
|
|
</species>
|
|
|
|
<!-- species CO2 -->
|
|
<species name="CO2">
|
|
<atomArray>C:1 O:2 </atomArray>
|
|
<note>L 7/88</note>
|
|
<thermo>
|
|
<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
2.356773520E+00, 8.984596770E-03, -7.123562690E-06, 2.459190220E-09,
|
|
-1.436995480E-13, -4.837196970E+04, 9.901052220E+00</floatArray>
|
|
</NASA>
|
|
<NASA Tmax="3500.0" Tmin="1000.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
3.857460290E+00, 4.414370260E-03, -2.214814040E-06, 5.234901880E-10,
|
|
-4.720841640E-14, -4.875916600E+04, 2.271638060E+00</floatArray>
|
|
</NASA>
|
|
</thermo>
|
|
<transport model="gas_transport">
|
|
<string title="geometry">linear</string>
|
|
<LJ_welldepth units="K">244.000</LJ_welldepth>
|
|
<LJ_diameter units="A">3.760</LJ_diameter>
|
|
<dipoleMoment units="Debye">0.000</dipoleMoment>
|
|
<polarizability units="A3">2.650</polarizability>
|
|
<rotRelax>2.100</rotRelax>
|
|
</transport>
|
|
</species>
|
|
|
|
<!-- species HCO -->
|
|
<species name="HCO">
|
|
<atomArray>H:1 C:1 O:1 </atomArray>
|
|
<note>L12/89</note>
|
|
<thermo>
|
|
<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
4.221185840E+00, -3.243925320E-03, 1.377994460E-05, -1.331440930E-08,
|
|
4.337688650E-12, 3.839564960E+03, 3.394372430E+00</floatArray>
|
|
</NASA>
|
|
<NASA Tmax="3500.0" Tmin="1000.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
2.772174380E+00, 4.956955260E-03, -2.484456130E-06, 5.891617780E-10,
|
|
-5.335087110E-14, 4.011918150E+03, 9.798344920E+00</floatArray>
|
|
</NASA>
|
|
</thermo>
|
|
<transport model="gas_transport">
|
|
<string title="geometry">nonlinear</string>
|
|
<LJ_welldepth units="K">498.000</LJ_welldepth>
|
|
<LJ_diameter units="A">3.590</LJ_diameter>
|
|
<dipoleMoment units="Debye">0.000</dipoleMoment>
|
|
<polarizability units="A3">0.000</polarizability>
|
|
<rotRelax>0.000</rotRelax>
|
|
</transport>
|
|
</species>
|
|
|
|
<!-- species CH2O -->
|
|
<species name="CH2O">
|
|
<atomArray>H:2 C:1 O:1 </atomArray>
|
|
<note>L 8/88</note>
|
|
<thermo>
|
|
<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
4.793723150E+00, -9.908333690E-03, 3.732200080E-05, -3.792852610E-08,
|
|
1.317726520E-11, -1.430895670E+04, 6.028129000E-01</floatArray>
|
|
</NASA>
|
|
<NASA Tmax="3500.0" Tmin="1000.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
1.760690080E+00, 9.200000820E-03, -4.422588130E-06, 1.006412120E-09,
|
|
-8.838556400E-14, -1.399583230E+04, 1.365632300E+01</floatArray>
|
|
</NASA>
|
|
</thermo>
|
|
<transport model="gas_transport">
|
|
<string title="geometry">nonlinear</string>
|
|
<LJ_welldepth units="K">498.000</LJ_welldepth>
|
|
<LJ_diameter units="A">3.590</LJ_diameter>
|
|
<dipoleMoment units="Debye">0.000</dipoleMoment>
|
|
<polarizability units="A3">0.000</polarizability>
|
|
<rotRelax>2.000</rotRelax>
|
|
</transport>
|
|
</species>
|
|
|
|
<!-- species CH2OH -->
|
|
<species name="CH2OH">
|
|
<atomArray>H:3 C:1 O:1 </atomArray>
|
|
<note>GUNL93</note>
|
|
<thermo>
|
|
<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
3.863889180E+00, 5.596723040E-03, 5.932717910E-06, -1.045320120E-08,
|
|
4.369672780E-12, -3.193913670E+03, 5.473022430E+00</floatArray>
|
|
</NASA>
|
|
<NASA Tmax="3500.0" Tmin="1000.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
3.692665690E+00, 8.645767970E-03, -3.751011200E-06, 7.872346360E-10,
|
|
-6.485542010E-14, -3.242506270E+03, 5.810432150E+00</floatArray>
|
|
</NASA>
|
|
</thermo>
|
|
<transport model="gas_transport">
|
|
<string title="geometry">nonlinear</string>
|
|
<LJ_welldepth units="K">417.000</LJ_welldepth>
|
|
<LJ_diameter units="A">3.690</LJ_diameter>
|
|
<dipoleMoment units="Debye">1.700</dipoleMoment>
|
|
<polarizability units="A3">0.000</polarizability>
|
|
<rotRelax>2.000</rotRelax>
|
|
</transport>
|
|
</species>
|
|
|
|
<!-- species CH3O -->
|
|
<species name="CH3O">
|
|
<atomArray>H:3 C:1 O:1 </atomArray>
|
|
<note>121686</note>
|
|
<thermo>
|
|
<NASA Tmax="1000.0" Tmin="300.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
2.106204000E+00, 7.216595000E-03, 5.338472000E-06, -7.377636000E-09,
|
|
2.075610000E-12, 9.786011000E+02, 1.315217700E+01</floatArray>
|
|
</NASA>
|
|
<NASA Tmax="3000.0" Tmin="1000.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
3.770799000E+00, 7.871497000E-03, -2.656384000E-06, 3.944431000E-10,
|
|
-2.112616000E-14, 1.278325200E+02, 2.929575000E+00</floatArray>
|
|
</NASA>
|
|
</thermo>
|
|
<transport model="gas_transport">
|
|
<string title="geometry">nonlinear</string>
|
|
<LJ_welldepth units="K">417.000</LJ_welldepth>
|
|
<LJ_diameter units="A">3.690</LJ_diameter>
|
|
<dipoleMoment units="Debye">1.700</dipoleMoment>
|
|
<polarizability units="A3">0.000</polarizability>
|
|
<rotRelax>2.000</rotRelax>
|
|
</transport>
|
|
</species>
|
|
|
|
<!-- species CH3OH -->
|
|
<species name="CH3OH">
|
|
<atomArray>H:4 C:1 O:1 </atomArray>
|
|
<note>L 8/88</note>
|
|
<thermo>
|
|
<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
5.715395820E+00, -1.523091290E-02, 6.524411550E-05, -7.108068890E-08,
|
|
2.613526980E-11, -2.564276560E+04, -1.504098230E+00</floatArray>
|
|
</NASA>
|
|
<NASA Tmax="3500.0" Tmin="1000.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
1.789707910E+00, 1.409382920E-02, -6.365008350E-06, 1.381710850E-09,
|
|
-1.170602200E-13, -2.537487470E+04, 1.450236230E+01</floatArray>
|
|
</NASA>
|
|
</thermo>
|
|
<transport model="gas_transport">
|
|
<string title="geometry">nonlinear</string>
|
|
<LJ_welldepth units="K">481.800</LJ_welldepth>
|
|
<LJ_diameter units="A">3.630</LJ_diameter>
|
|
<dipoleMoment units="Debye">0.000</dipoleMoment>
|
|
<polarizability units="A3">0.000</polarizability>
|
|
<rotRelax>1.000</rotRelax>
|
|
</transport>
|
|
</species>
|
|
|
|
<!-- species C2H -->
|
|
<species name="C2H">
|
|
<atomArray>H:1 C:2 </atomArray>
|
|
<note>L 1/91</note>
|
|
<thermo>
|
|
<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
2.889657330E+00, 1.340996110E-02, -2.847695010E-05, 2.947910450E-08,
|
|
-1.093315110E-11, 6.683939320E+04, 6.222964380E+00</floatArray>
|
|
</NASA>
|
|
<NASA Tmax="3500.0" Tmin="1000.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
3.167806520E+00, 4.752219020E-03, -1.837870770E-06, 3.041902520E-10,
|
|
-1.772327700E-14, 6.712106500E+04, 6.635894750E+00</floatArray>
|
|
</NASA>
|
|
</thermo>
|
|
<transport model="gas_transport">
|
|
<string title="geometry">linear</string>
|
|
<LJ_welldepth units="K">209.000</LJ_welldepth>
|
|
<LJ_diameter units="A">4.100</LJ_diameter>
|
|
<dipoleMoment units="Debye">0.000</dipoleMoment>
|
|
<polarizability units="A3">0.000</polarizability>
|
|
<rotRelax>2.500</rotRelax>
|
|
</transport>
|
|
</species>
|
|
|
|
<!-- species C2H2 -->
|
|
<species name="C2H2">
|
|
<atomArray>H:2 C:2 </atomArray>
|
|
<note>L 1/91</note>
|
|
<thermo>
|
|
<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
8.086810940E-01, 2.336156290E-02, -3.551718150E-05, 2.801524370E-08,
|
|
-8.500729740E-12, 2.642898070E+04, 1.393970510E+01</floatArray>
|
|
</NASA>
|
|
<NASA Tmax="3500.0" Tmin="1000.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
4.147569640E+00, 5.961666640E-03, -2.372948520E-06, 4.674121710E-10,
|
|
-3.612352130E-14, 2.593599920E+04, -1.230281210E+00</floatArray>
|
|
</NASA>
|
|
</thermo>
|
|
<transport model="gas_transport">
|
|
<string title="geometry">linear</string>
|
|
<LJ_welldepth units="K">209.000</LJ_welldepth>
|
|
<LJ_diameter units="A">4.100</LJ_diameter>
|
|
<dipoleMoment units="Debye">0.000</dipoleMoment>
|
|
<polarizability units="A3">0.000</polarizability>
|
|
<rotRelax>2.500</rotRelax>
|
|
</transport>
|
|
</species>
|
|
|
|
<!-- species C2H3 -->
|
|
<species name="C2H3">
|
|
<atomArray>H:3 C:2 </atomArray>
|
|
<note>L 2/92</note>
|
|
<thermo>
|
|
<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
3.212466450E+00, 1.514791620E-03, 2.592094120E-05, -3.576578470E-08,
|
|
1.471508730E-11, 3.485984680E+04, 8.510540250E+00</floatArray>
|
|
</NASA>
|
|
<NASA Tmax="3500.0" Tmin="1000.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
3.016724000E+00, 1.033022920E-02, -4.680823490E-06, 1.017632880E-09,
|
|
-8.626070410E-14, 3.461287390E+04, 7.787323780E+00</floatArray>
|
|
</NASA>
|
|
</thermo>
|
|
<transport model="gas_transport">
|
|
<string title="geometry">nonlinear</string>
|
|
<LJ_welldepth units="K">209.000</LJ_welldepth>
|
|
<LJ_diameter units="A">4.100</LJ_diameter>
|
|
<dipoleMoment units="Debye">0.000</dipoleMoment>
|
|
<polarizability units="A3">0.000</polarizability>
|
|
<rotRelax>1.000</rotRelax>
|
|
</transport>
|
|
</species>
|
|
|
|
<!-- species C2H4 -->
|
|
<species name="C2H4">
|
|
<atomArray>H:4 C:2 </atomArray>
|
|
<note>L 1/91</note>
|
|
<thermo>
|
|
<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
3.959201480E+00, -7.570522470E-03, 5.709902920E-05, -6.915887530E-08,
|
|
2.698843730E-11, 5.089775930E+03, 4.097330960E+00</floatArray>
|
|
</NASA>
|
|
<NASA Tmax="3500.0" Tmin="1000.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
2.036111160E+00, 1.464541510E-02, -6.710779150E-06, 1.472229230E-09,
|
|
-1.257060610E-13, 4.939886140E+03, 1.030536930E+01</floatArray>
|
|
</NASA>
|
|
</thermo>
|
|
<transport model="gas_transport">
|
|
<string title="geometry">nonlinear</string>
|
|
<LJ_welldepth units="K">280.800</LJ_welldepth>
|
|
<LJ_diameter units="A">3.970</LJ_diameter>
|
|
<dipoleMoment units="Debye">0.000</dipoleMoment>
|
|
<polarizability units="A3">0.000</polarizability>
|
|
<rotRelax>1.500</rotRelax>
|
|
</transport>
|
|
</species>
|
|
|
|
<!-- species C2H5 -->
|
|
<species name="C2H5">
|
|
<atomArray>H:5 C:2 </atomArray>
|
|
<note>L12/92</note>
|
|
<thermo>
|
|
<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
4.306465680E+00, -4.186588920E-03, 4.971428070E-05, -5.991266060E-08,
|
|
2.305090040E-11, 1.284162650E+04, 4.707209240E+00</floatArray>
|
|
</NASA>
|
|
<NASA Tmax="3500.0" Tmin="1000.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
1.954656420E+00, 1.739727220E-02, -7.982066680E-06, 1.752176890E-09,
|
|
-1.496415760E-13, 1.285752000E+04, 1.346243430E+01</floatArray>
|
|
</NASA>
|
|
</thermo>
|
|
<transport model="gas_transport">
|
|
<string title="geometry">nonlinear</string>
|
|
<LJ_welldepth units="K">252.300</LJ_welldepth>
|
|
<LJ_diameter units="A">4.300</LJ_diameter>
|
|
<dipoleMoment units="Debye">0.000</dipoleMoment>
|
|
<polarizability units="A3">0.000</polarizability>
|
|
<rotRelax>1.500</rotRelax>
|
|
</transport>
|
|
</species>
|
|
|
|
<!-- species C2H6 -->
|
|
<species name="C2H6">
|
|
<atomArray>H:6 C:2 </atomArray>
|
|
<note>L 8/88</note>
|
|
<thermo>
|
|
<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
4.291424920E+00, -5.501542700E-03, 5.994382880E-05, -7.084662850E-08,
|
|
2.686857710E-11, -1.152220550E+04, 2.666823160E+00</floatArray>
|
|
</NASA>
|
|
<NASA Tmax="3500.0" Tmin="1000.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
1.071881500E+00, 2.168526770E-02, -1.002560670E-05, 2.214120010E-09,
|
|
-1.900028900E-13, -1.142639320E+04, 1.511561070E+01</floatArray>
|
|
</NASA>
|
|
</thermo>
|
|
<transport model="gas_transport">
|
|
<string title="geometry">nonlinear</string>
|
|
<LJ_welldepth units="K">252.300</LJ_welldepth>
|
|
<LJ_diameter units="A">4.300</LJ_diameter>
|
|
<dipoleMoment units="Debye">0.000</dipoleMoment>
|
|
<polarizability units="A3">0.000</polarizability>
|
|
<rotRelax>1.500</rotRelax>
|
|
</transport>
|
|
</species>
|
|
|
|
<!-- species HCCO -->
|
|
<species name="HCCO">
|
|
<atomArray>H:1 C:2 O:1 </atomArray>
|
|
<note>SRIC91</note>
|
|
<thermo>
|
|
<NASA Tmax="1000.0" Tmin="300.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
2.251721400E+00, 1.765502100E-02, -2.372910100E-05, 1.727575900E-08,
|
|
-5.066481100E-12, 2.005944900E+04, 1.249041700E+01</floatArray>
|
|
</NASA>
|
|
<NASA Tmax="4000.0" Tmin="1000.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
5.628205800E+00, 4.085340100E-03, -1.593454700E-06, 2.862605200E-10,
|
|
-1.940783200E-14, 1.932721500E+04, -3.930259500E+00</floatArray>
|
|
</NASA>
|
|
</thermo>
|
|
<transport model="gas_transport">
|
|
<string title="geometry">nonlinear</string>
|
|
<LJ_welldepth units="K">150.000</LJ_welldepth>
|
|
<LJ_diameter units="A">2.500</LJ_diameter>
|
|
<dipoleMoment units="Debye">0.000</dipoleMoment>
|
|
<polarizability units="A3">0.000</polarizability>
|
|
<rotRelax>1.000</rotRelax>
|
|
</transport>
|
|
</species>
|
|
|
|
<!-- species CH2CO -->
|
|
<species name="CH2CO">
|
|
<atomArray>H:2 C:2 O:1 </atomArray>
|
|
<note>L 5/90</note>
|
|
<thermo>
|
|
<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
2.135836300E+00, 1.811887210E-02, -1.739474740E-05, 9.343975680E-09,
|
|
-2.014576150E-12, -7.042918040E+03, 1.221564800E+01</floatArray>
|
|
</NASA>
|
|
<NASA Tmax="3500.0" Tmin="1000.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
4.511297320E+00, 9.003597450E-03, -4.169396350E-06, 9.233458820E-10,
|
|
-7.948382010E-14, -7.551053110E+03, 6.322472050E-01</floatArray>
|
|
</NASA>
|
|
</thermo>
|
|
<transport model="gas_transport">
|
|
<string title="geometry">nonlinear</string>
|
|
<LJ_welldepth units="K">436.000</LJ_welldepth>
|
|
<LJ_diameter units="A">3.970</LJ_diameter>
|
|
<dipoleMoment units="Debye">0.000</dipoleMoment>
|
|
<polarizability units="A3">0.000</polarizability>
|
|
<rotRelax>2.000</rotRelax>
|
|
</transport>
|
|
</species>
|
|
|
|
<!-- species HCCOH -->
|
|
<species name="HCCOH">
|
|
<atomArray>H:2 C:2 O:1 </atomArray>
|
|
<note>SRI91</note>
|
|
<thermo>
|
|
<NASA Tmax="1000.0" Tmin="300.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
1.242373300E+00, 3.107220100E-02, -5.086686400E-05, 4.313713100E-08,
|
|
-1.401459400E-11, 8.031614300E+03, 1.387431900E+01</floatArray>
|
|
</NASA>
|
|
<NASA Tmax="5000.0" Tmin="1000.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
5.923829100E+00, 6.792360000E-03, -2.565856400E-06, 4.498784100E-10,
|
|
-2.994010100E-14, 7.264626000E+03, -7.601774200E+00</floatArray>
|
|
</NASA>
|
|
</thermo>
|
|
<transport model="gas_transport">
|
|
<string title="geometry">nonlinear</string>
|
|
<LJ_welldepth units="K">436.000</LJ_welldepth>
|
|
<LJ_diameter units="A">3.970</LJ_diameter>
|
|
<dipoleMoment units="Debye">0.000</dipoleMoment>
|
|
<polarizability units="A3">0.000</polarizability>
|
|
<rotRelax>2.000</rotRelax>
|
|
</transport>
|
|
</species>
|
|
|
|
<!-- species N -->
|
|
<species name="N">
|
|
<atomArray>N:1 </atomArray>
|
|
<note>L 6/88</note>
|
|
<thermo>
|
|
<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00,
|
|
0.000000000E+00, 5.610463700E+04, 4.193908700E+00</floatArray>
|
|
</NASA>
|
|
<NASA Tmax="6000.0" Tmin="1000.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
2.415942900E+00, 1.748906500E-04, -1.190236900E-07, 3.022624500E-11,
|
|
-2.036098200E-15, 5.613377300E+04, 4.649609600E+00</floatArray>
|
|
</NASA>
|
|
</thermo>
|
|
<transport model="gas_transport">
|
|
<string title="geometry">atom</string>
|
|
<LJ_welldepth units="K">71.400</LJ_welldepth>
|
|
<LJ_diameter units="A">3.300</LJ_diameter>
|
|
<dipoleMoment units="Debye">0.000</dipoleMoment>
|
|
<polarizability units="A3">0.000</polarizability>
|
|
<rotRelax>0.000</rotRelax>
|
|
</transport>
|
|
</species>
|
|
|
|
<!-- species NH -->
|
|
<species name="NH">
|
|
<atomArray>H:1 N:1 </atomArray>
|
|
<note>And94</note>
|
|
<thermo>
|
|
<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
3.492908500E+00, 3.117919800E-04, -1.489048400E-06, 2.481644200E-09,
|
|
-1.035696700E-12, 4.188062900E+04, 1.848327800E+00</floatArray>
|
|
</NASA>
|
|
<NASA Tmax="6000.0" Tmin="1000.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
2.783692800E+00, 1.329843000E-03, -4.247804700E-07, 7.834850100E-11,
|
|
-5.504447000E-15, 4.212084800E+04, 5.740779900E+00</floatArray>
|
|
</NASA>
|
|
</thermo>
|
|
<transport model="gas_transport">
|
|
<string title="geometry">linear</string>
|
|
<LJ_welldepth units="K">80.000</LJ_welldepth>
|
|
<LJ_diameter units="A">2.650</LJ_diameter>
|
|
<dipoleMoment units="Debye">0.000</dipoleMoment>
|
|
<polarizability units="A3">0.000</polarizability>
|
|
<rotRelax>4.000</rotRelax>
|
|
</transport>
|
|
</species>
|
|
|
|
<!-- species NH2 -->
|
|
<species name="NH2">
|
|
<atomArray>H:2 N:1 </atomArray>
|
|
<note>And89</note>
|
|
<thermo>
|
|
<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
4.204002900E+00, -2.106138500E-03, 7.106834800E-06, -5.611519700E-09,
|
|
1.644071700E-12, 2.188591000E+04, -1.418424800E-01</floatArray>
|
|
</NASA>
|
|
<NASA Tmax="6000.0" Tmin="1000.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
2.834742100E+00, 3.207308200E-03, -9.339080400E-07, 1.370295300E-10,
|
|
-7.920614400E-15, 2.217195700E+04, 6.520416300E+00</floatArray>
|
|
</NASA>
|
|
</thermo>
|
|
<transport model="gas_transport">
|
|
<string title="geometry">nonlinear</string>
|
|
<LJ_welldepth units="K">80.000</LJ_welldepth>
|
|
<LJ_diameter units="A">2.650</LJ_diameter>
|
|
<dipoleMoment units="Debye">0.000</dipoleMoment>
|
|
<polarizability units="A3">2.260</polarizability>
|
|
<rotRelax>4.000</rotRelax>
|
|
</transport>
|
|
</species>
|
|
|
|
<!-- species NH3 -->
|
|
<species name="NH3">
|
|
<atomArray>H:3 N:1 </atomArray>
|
|
<note>J 6/77</note>
|
|
<thermo>
|
|
<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
4.286027400E+00, -4.660523000E-03, 2.171851300E-05, -2.280888700E-08,
|
|
8.263804600E-12, -6.741728500E+03, -6.253727700E-01</floatArray>
|
|
</NASA>
|
|
<NASA Tmax="6000.0" Tmin="1000.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
2.634452100E+00, 5.666256000E-03, -1.727867600E-06, 2.386716100E-10,
|
|
-1.257878600E-14, -6.544695800E+03, 6.566292800E+00</floatArray>
|
|
</NASA>
|
|
</thermo>
|
|
<transport model="gas_transport">
|
|
<string title="geometry">nonlinear</string>
|
|
<LJ_welldepth units="K">481.000</LJ_welldepth>
|
|
<LJ_diameter units="A">2.920</LJ_diameter>
|
|
<dipoleMoment units="Debye">1.470</dipoleMoment>
|
|
<polarizability units="A3">0.000</polarizability>
|
|
<rotRelax>10.000</rotRelax>
|
|
</transport>
|
|
</species>
|
|
|
|
<!-- species NNH -->
|
|
<species name="NNH">
|
|
<atomArray>H:1 N:2 </atomArray>
|
|
<note>T07/93</note>
|
|
<thermo>
|
|
<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
4.344692700E+00, -4.849707200E-03, 2.005945900E-05, -2.172646400E-08,
|
|
7.946953900E-12, 2.879197300E+04, 2.977941000E+00</floatArray>
|
|
</NASA>
|
|
<NASA Tmax="6000.0" Tmin="1000.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
3.766754400E+00, 2.891508200E-03, -1.041662000E-06, 1.684259400E-10,
|
|
-1.009189600E-14, 2.865069700E+04, 4.470506700E+00</floatArray>
|
|
</NASA>
|
|
</thermo>
|
|
<transport model="gas_transport">
|
|
<string title="geometry">nonlinear</string>
|
|
<LJ_welldepth units="K">71.400</LJ_welldepth>
|
|
<LJ_diameter units="A">3.800</LJ_diameter>
|
|
<dipoleMoment units="Debye">0.000</dipoleMoment>
|
|
<polarizability units="A3">0.000</polarizability>
|
|
<rotRelax>1.000</rotRelax>
|
|
</transport>
|
|
</species>
|
|
|
|
<!-- species NO -->
|
|
<species name="NO">
|
|
<atomArray>O:1 N:1 </atomArray>
|
|
<note>RUS 78</note>
|
|
<thermo>
|
|
<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
4.218476300E+00, -4.638976000E-03, 1.104102200E-05, -9.336135400E-09,
|
|
2.803577000E-12, 9.844623000E+03, 2.280846400E+00</floatArray>
|
|
</NASA>
|
|
<NASA Tmax="6000.0" Tmin="1000.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
3.260605600E+00, 1.191104300E-03, -4.291704800E-07, 6.945766900E-11,
|
|
-4.033609900E-15, 9.920974600E+03, 6.369302700E+00</floatArray>
|
|
</NASA>
|
|
</thermo>
|
|
<transport model="gas_transport">
|
|
<string title="geometry">linear</string>
|
|
<LJ_welldepth units="K">97.530</LJ_welldepth>
|
|
<LJ_diameter units="A">3.620</LJ_diameter>
|
|
<dipoleMoment units="Debye">0.000</dipoleMoment>
|
|
<polarizability units="A3">1.760</polarizability>
|
|
<rotRelax>4.000</rotRelax>
|
|
</transport>
|
|
</species>
|
|
|
|
<!-- species NO2 -->
|
|
<species name="NO2">
|
|
<atomArray>O:2 N:1 </atomArray>
|
|
<note>L 7/88</note>
|
|
<thermo>
|
|
<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
3.944031200E+00, -1.585429000E-03, 1.665781200E-05, -2.047542600E-08,
|
|
7.835056400E-12, 2.896617900E+03, 6.311991700E+00</floatArray>
|
|
</NASA>
|
|
<NASA Tmax="6000.0" Tmin="1000.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
4.884754200E+00, 2.172395600E-03, -8.280690600E-07, 1.574751000E-10,
|
|
-1.051089500E-14, 2.316498300E+03, -1.174169500E-01</floatArray>
|
|
</NASA>
|
|
</thermo>
|
|
<transport model="gas_transport">
|
|
<string title="geometry">nonlinear</string>
|
|
<LJ_welldepth units="K">200.000</LJ_welldepth>
|
|
<LJ_diameter units="A">3.500</LJ_diameter>
|
|
<dipoleMoment units="Debye">0.000</dipoleMoment>
|
|
<polarizability units="A3">0.000</polarizability>
|
|
<rotRelax>1.000</rotRelax>
|
|
</transport>
|
|
</species>
|
|
|
|
<!-- species N2O -->
|
|
<species name="N2O">
|
|
<atomArray>O:1 N:2 </atomArray>
|
|
<note>L 7/88</note>
|
|
<thermo>
|
|
<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
2.257150200E+00, 1.130472800E-02, -1.367131900E-05, 9.681980600E-09,
|
|
-2.930718200E-12, 8.741774400E+03, 1.075799200E+01</floatArray>
|
|
</NASA>
|
|
<NASA Tmax="6000.0" Tmin="1000.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
4.823072900E+00, 2.627025100E-03, -9.585087400E-07, 1.600071200E-10,
|
|
-9.775230300E-15, 8.073404800E+03, -2.201720700E+00</floatArray>
|
|
</NASA>
|
|
</thermo>
|
|
<transport model="gas_transport">
|
|
<string title="geometry">linear</string>
|
|
<LJ_welldepth units="K">232.400</LJ_welldepth>
|
|
<LJ_diameter units="A">3.830</LJ_diameter>
|
|
<dipoleMoment units="Debye">0.000</dipoleMoment>
|
|
<polarizability units="A3">0.000</polarizability>
|
|
<rotRelax>1.000</rotRelax>
|
|
</transport>
|
|
</species>
|
|
|
|
<!-- species HNO -->
|
|
<species name="HNO">
|
|
<atomArray>H:1 O:1 N:1 </atomArray>
|
|
<note>And93</note>
|
|
<thermo>
|
|
<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
4.533491600E+00, -5.669617100E-03, 1.847320700E-05, -1.713709400E-08,
|
|
5.545457300E-12, 1.154829700E+04, 1.749841700E+00</floatArray>
|
|
</NASA>
|
|
<NASA Tmax="6000.0" Tmin="1000.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
2.979250900E+00, 3.494405900E-03, -7.854977800E-07, 5.747959400E-11,
|
|
-1.933591600E-16, 1.175058200E+04, 8.606372800E+00</floatArray>
|
|
</NASA>
|
|
</thermo>
|
|
<transport model="gas_transport">
|
|
<string title="geometry">nonlinear</string>
|
|
<LJ_welldepth units="K">116.700</LJ_welldepth>
|
|
<LJ_diameter units="A">3.490</LJ_diameter>
|
|
<dipoleMoment units="Debye">0.000</dipoleMoment>
|
|
<polarizability units="A3">0.000</polarizability>
|
|
<rotRelax>1.000</rotRelax>
|
|
</transport>
|
|
</species>
|
|
|
|
<!-- species CN -->
|
|
<species name="CN">
|
|
<atomArray>C:1 N:1 </atomArray>
|
|
<note>HBH92</note>
|
|
<thermo>
|
|
<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
3.612935100E+00, -9.555132700E-04, 2.144297700E-06, -3.151632300E-10,
|
|
-4.643035600E-13, 5.170834000E+04, 3.980499500E+00</floatArray>
|
|
</NASA>
|
|
<NASA Tmax="6000.0" Tmin="1000.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
3.745980500E+00, 4.345077500E-05, 2.970598400E-07, -6.865180600E-11,
|
|
4.413417300E-15, 5.153618800E+04, 2.786760100E+00</floatArray>
|
|
</NASA>
|
|
</thermo>
|
|
<transport model="gas_transport">
|
|
<string title="geometry">linear</string>
|
|
<LJ_welldepth units="K">75.000</LJ_welldepth>
|
|
<LJ_diameter units="A">3.860</LJ_diameter>
|
|
<dipoleMoment units="Debye">0.000</dipoleMoment>
|
|
<polarizability units="A3">0.000</polarizability>
|
|
<rotRelax>1.000</rotRelax>
|
|
</transport>
|
|
</species>
|
|
|
|
<!-- species HCN -->
|
|
<species name="HCN">
|
|
<atomArray>H:1 C:1 N:1 </atomArray>
|
|
<note>GRI/98</note>
|
|
<thermo>
|
|
<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
2.258988600E+00, 1.005117000E-02, -1.335176300E-05, 1.009234900E-08,
|
|
-3.008902800E-12, 1.471263300E+04, 8.916441900E+00</floatArray>
|
|
</NASA>
|
|
<NASA Tmax="6000.0" Tmin="1000.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
3.802239200E+00, 3.146422800E-03, -1.063218500E-06, 1.661975700E-10,
|
|
-9.799757000E-15, 1.440729200E+04, 1.575460100E+00</floatArray>
|
|
</NASA>
|
|
</thermo>
|
|
<transport model="gas_transport">
|
|
<string title="geometry">linear</string>
|
|
<LJ_welldepth units="K">569.000</LJ_welldepth>
|
|
<LJ_diameter units="A">3.630</LJ_diameter>
|
|
<dipoleMoment units="Debye">0.000</dipoleMoment>
|
|
<polarizability units="A3">0.000</polarizability>
|
|
<rotRelax>1.000</rotRelax>
|
|
</transport>
|
|
</species>
|
|
|
|
<!-- species H2CN -->
|
|
<species name="H2CN">
|
|
<atomArray>H:2 C:1 N:1 </atomArray>
|
|
<note>41687</note>
|
|
<thermo>
|
|
<NASA Tmax="1000.0" Tmin="300.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
2.851661000E+00, 5.695233100E-03, 1.071140000E-06, -1.622612000E-09,
|
|
-2.351108100E-13, 2.863782000E+04, 8.992751100E+00</floatArray>
|
|
</NASA>
|
|
<NASA Tmax="4000.0" Tmin="1000.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
5.209703000E+00, 2.969291100E-03, -2.855589100E-07, -1.635550000E-10,
|
|
3.043258900E-14, 2.767710900E+04, -4.444478000E+00</floatArray>
|
|
</NASA>
|
|
</thermo>
|
|
<transport model="gas_transport">
|
|
<string title="geometry">linear</string>
|
|
<LJ_welldepth units="K">569.000</LJ_welldepth>
|
|
<LJ_diameter units="A">3.630</LJ_diameter>
|
|
<dipoleMoment units="Debye">0.000</dipoleMoment>
|
|
<polarizability units="A3">0.000</polarizability>
|
|
<rotRelax>1.000</rotRelax>
|
|
</transport>
|
|
</species>
|
|
|
|
<!-- species HCNN -->
|
|
<species name="HCNN">
|
|
<atomArray>H:1 C:1 N:2 </atomArray>
|
|
<note>SRI/94</note>
|
|
<thermo>
|
|
<NASA Tmax="1000.0" Tmin="300.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
2.524319400E+00, 1.596061900E-02, -1.881635400E-05, 1.212554000E-08,
|
|
-3.235737800E-12, 5.426198400E+04, 1.167587000E+01</floatArray>
|
|
</NASA>
|
|
<NASA Tmax="5000.0" Tmin="1000.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
5.894636200E+00, 3.989595900E-03, -1.598238000E-06, 2.924939500E-10,
|
|
-2.009468600E-14, 5.345294100E+04, -5.103050200E+00</floatArray>
|
|
</NASA>
|
|
</thermo>
|
|
<transport model="gas_transport">
|
|
<string title="geometry">nonlinear</string>
|
|
<LJ_welldepth units="K">150.000</LJ_welldepth>
|
|
<LJ_diameter units="A">2.500</LJ_diameter>
|
|
<dipoleMoment units="Debye">0.000</dipoleMoment>
|
|
<polarizability units="A3">0.000</polarizability>
|
|
<rotRelax>1.000</rotRelax>
|
|
</transport>
|
|
</species>
|
|
|
|
<!-- species HCNO -->
|
|
<species name="HCNO">
|
|
<atomArray>H:1 C:1 O:1 N:1 </atomArray>
|
|
<note>BDEA94</note>
|
|
<thermo>
|
|
<NASA Tmax="1382.0" Tmin="300.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
2.647279890E+00, 1.275053420E-02, -1.047942360E-05, 4.414328360E-09,
|
|
-7.575214660E-13, 1.929902520E+04, 1.073329720E+01</floatArray>
|
|
</NASA>
|
|
<NASA Tmax="5000.0" Tmin="1382.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
6.598604560E+00, 3.027786260E-03, -1.077043460E-06, 1.716665280E-10,
|
|
-1.014393910E-14, 1.796613390E+04, -1.033065990E+01</floatArray>
|
|
</NASA>
|
|
</thermo>
|
|
<transport model="gas_transport">
|
|
<string title="geometry">nonlinear</string>
|
|
<LJ_welldepth units="K">232.400</LJ_welldepth>
|
|
<LJ_diameter units="A">3.830</LJ_diameter>
|
|
<dipoleMoment units="Debye">0.000</dipoleMoment>
|
|
<polarizability units="A3">0.000</polarizability>
|
|
<rotRelax>1.000</rotRelax>
|
|
</transport>
|
|
</species>
|
|
|
|
<!-- species HOCN -->
|
|
<species name="HOCN">
|
|
<atomArray>H:1 C:1 O:1 N:1 </atomArray>
|
|
<note>BDEA94</note>
|
|
<thermo>
|
|
<NASA Tmax="1368.0" Tmin="300.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
3.786049520E+00, 6.886679220E-03, -3.214878640E-06, 5.171957670E-10,
|
|
1.193607880E-14, -2.826984000E+03, 5.632921620E+00</floatArray>
|
|
</NASA>
|
|
<NASA Tmax="5000.0" Tmin="1368.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
5.897848850E+00, 3.167893930E-03, -1.118010640E-06, 1.772431440E-10,
|
|
-1.043391770E-14, -3.706533310E+03, -6.181678250E+00</floatArray>
|
|
</NASA>
|
|
</thermo>
|
|
<transport model="gas_transport">
|
|
<string title="geometry">nonlinear</string>
|
|
<LJ_welldepth units="K">232.400</LJ_welldepth>
|
|
<LJ_diameter units="A">3.830</LJ_diameter>
|
|
<dipoleMoment units="Debye">0.000</dipoleMoment>
|
|
<polarizability units="A3">0.000</polarizability>
|
|
<rotRelax>1.000</rotRelax>
|
|
</transport>
|
|
</species>
|
|
|
|
<!-- species HNCO -->
|
|
<species name="HNCO">
|
|
<atomArray>H:1 C:1 O:1 N:1 </atomArray>
|
|
<note>BDEA94</note>
|
|
<thermo>
|
|
<NASA Tmax="1478.0" Tmin="300.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
3.630963170E+00, 7.302823570E-03, -2.280500030E-06, -6.612712980E-10,
|
|
3.622357520E-13, -1.558736360E+04, 6.194577270E+00</floatArray>
|
|
</NASA>
|
|
<NASA Tmax="5000.0" Tmin="1478.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
6.223951340E+00, 3.178640040E-03, -1.093787550E-06, 1.707351630E-10,
|
|
-9.950219550E-15, -1.665993440E+04, -8.382247410E+00</floatArray>
|
|
</NASA>
|
|
</thermo>
|
|
<transport model="gas_transport">
|
|
<string title="geometry">nonlinear</string>
|
|
<LJ_welldepth units="K">232.400</LJ_welldepth>
|
|
<LJ_diameter units="A">3.830</LJ_diameter>
|
|
<dipoleMoment units="Debye">0.000</dipoleMoment>
|
|
<polarizability units="A3">0.000</polarizability>
|
|
<rotRelax>1.000</rotRelax>
|
|
</transport>
|
|
</species>
|
|
|
|
<!-- species NCO -->
|
|
<species name="NCO">
|
|
<atomArray>C:1 O:1 N:1 </atomArray>
|
|
<note>EA 93</note>
|
|
<thermo>
|
|
<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
2.826930800E+00, 8.805168800E-03, -8.386613400E-06, 4.801696400E-09,
|
|
-1.331359500E-12, 1.468247700E+04, 9.550464600E+00</floatArray>
|
|
</NASA>
|
|
<NASA Tmax="6000.0" Tmin="1000.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
5.152184500E+00, 2.305176100E-03, -8.803315300E-07, 1.478909800E-10,
|
|
-9.097799600E-15, 1.400412300E+04, -2.544266000E+00</floatArray>
|
|
</NASA>
|
|
</thermo>
|
|
<transport model="gas_transport">
|
|
<string title="geometry">linear</string>
|
|
<LJ_welldepth units="K">232.400</LJ_welldepth>
|
|
<LJ_diameter units="A">3.830</LJ_diameter>
|
|
<dipoleMoment units="Debye">0.000</dipoleMoment>
|
|
<polarizability units="A3">0.000</polarizability>
|
|
<rotRelax>1.000</rotRelax>
|
|
</transport>
|
|
</species>
|
|
|
|
<!-- species N2 -->
|
|
<species name="N2">
|
|
<atomArray>N:2 </atomArray>
|
|
<note>121286</note>
|
|
<thermo>
|
|
<NASA Tmax="1000.0" Tmin="300.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
3.298677000E+00, 1.408240400E-03, -3.963222000E-06, 5.641515000E-09,
|
|
-2.444854000E-12, -1.020899900E+03, 3.950372000E+00</floatArray>
|
|
</NASA>
|
|
<NASA Tmax="5000.0" Tmin="1000.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
2.926640000E+00, 1.487976800E-03, -5.684760000E-07, 1.009703800E-10,
|
|
-6.753351000E-15, -9.227977000E+02, 5.980528000E+00</floatArray>
|
|
</NASA>
|
|
</thermo>
|
|
<transport model="gas_transport">
|
|
<string title="geometry">linear</string>
|
|
<LJ_welldepth units="K">97.530</LJ_welldepth>
|
|
<LJ_diameter units="A">3.620</LJ_diameter>
|
|
<dipoleMoment units="Debye">0.000</dipoleMoment>
|
|
<polarizability units="A3">1.760</polarizability>
|
|
<rotRelax>4.000</rotRelax>
|
|
</transport>
|
|
</species>
|
|
|
|
<!-- species AR -->
|
|
<species name="AR">
|
|
<atomArray>Ar:1 </atomArray>
|
|
<note>120186</note>
|
|
<thermo>
|
|
<NASA Tmax="1000.0" Tmin="300.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00,
|
|
0.000000000E+00, -7.453750000E+02, 4.366000000E+00</floatArray>
|
|
</NASA>
|
|
<NASA Tmax="5000.0" Tmin="1000.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00,
|
|
0.000000000E+00, -7.453750000E+02, 4.366000000E+00</floatArray>
|
|
</NASA>
|
|
</thermo>
|
|
<transport model="gas_transport">
|
|
<string title="geometry">atom</string>
|
|
<LJ_welldepth units="K">136.500</LJ_welldepth>
|
|
<LJ_diameter units="A">3.330</LJ_diameter>
|
|
<dipoleMoment units="Debye">0.000</dipoleMoment>
|
|
<polarizability units="A3">0.000</polarizability>
|
|
<rotRelax>0.000</rotRelax>
|
|
</transport>
|
|
</species>
|
|
|
|
<!-- species C3H7 -->
|
|
<species name="C3H7">
|
|
<atomArray>H:7 C:3 </atomArray>
|
|
<note>L 9/84</note>
|
|
<thermo>
|
|
<NASA Tmax="1000.0" Tmin="300.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
1.051551800E+00, 2.599198000E-02, 2.380054000E-06, -1.960956900E-08,
|
|
9.373247000E-12, 1.063186300E+04, 2.112255900E+01</floatArray>
|
|
</NASA>
|
|
<NASA Tmax="5000.0" Tmin="1000.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
7.702698700E+00, 1.604420300E-02, -5.283322000E-06, 7.629859000E-10,
|
|
-3.939228400E-14, 8.298433600E+03, -1.548018000E+01</floatArray>
|
|
</NASA>
|
|
</thermo>
|
|
<transport model="gas_transport">
|
|
<string title="geometry">nonlinear</string>
|
|
<LJ_welldepth units="K">266.800</LJ_welldepth>
|
|
<LJ_diameter units="A">4.980</LJ_diameter>
|
|
<dipoleMoment units="Debye">0.000</dipoleMoment>
|
|
<polarizability units="A3">0.000</polarizability>
|
|
<rotRelax>1.000</rotRelax>
|
|
</transport>
|
|
</species>
|
|
|
|
<!-- species C3H8 -->
|
|
<species name="C3H8">
|
|
<atomArray>H:8 C:3 </atomArray>
|
|
<note>L 4/85</note>
|
|
<thermo>
|
|
<NASA Tmax="1000.0" Tmin="300.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
9.335538100E-01, 2.642457900E-02, 6.105972700E-06, -2.197749900E-08,
|
|
9.514925300E-12, -1.395852000E+04, 1.920169100E+01</floatArray>
|
|
</NASA>
|
|
<NASA Tmax="5000.0" Tmin="1000.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
7.534136800E+00, 1.887223900E-02, -6.271849100E-06, 9.147564900E-10,
|
|
-4.783806900E-14, -1.646751600E+04, -1.789234900E+01</floatArray>
|
|
</NASA>
|
|
</thermo>
|
|
<transport model="gas_transport">
|
|
<string title="geometry">nonlinear</string>
|
|
<LJ_welldepth units="K">266.800</LJ_welldepth>
|
|
<LJ_diameter units="A">4.980</LJ_diameter>
|
|
<dipoleMoment units="Debye">0.000</dipoleMoment>
|
|
<polarizability units="A3">0.000</polarizability>
|
|
<rotRelax>1.000</rotRelax>
|
|
</transport>
|
|
</species>
|
|
|
|
<!-- species CH2CHO -->
|
|
<species name="CH2CHO">
|
|
<atomArray>H:3 C:2 O:1 </atomArray>
|
|
<note>SAND86</note>
|
|
<thermo>
|
|
<NASA Tmax="1000.0" Tmin="300.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
3.409062000E+00, 1.073857400E-02, 1.891492000E-06, -7.158583000E-09,
|
|
2.867385000E-12, 1.521476600E+03, 9.558290000E+00</floatArray>
|
|
</NASA>
|
|
<NASA Tmax="5000.0" Tmin="1000.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
5.975670000E+00, 8.130591000E-03, -2.743624000E-06, 4.070304000E-10,
|
|
-2.176017000E-14, 4.903218000E+02, -5.045251000E+00</floatArray>
|
|
</NASA>
|
|
</thermo>
|
|
<transport model="gas_transport">
|
|
<string title="geometry">nonlinear</string>
|
|
<LJ_welldepth units="K">436.000</LJ_welldepth>
|
|
<LJ_diameter units="A">3.970</LJ_diameter>
|
|
<dipoleMoment units="Debye">0.000</dipoleMoment>
|
|
<polarizability units="A3">0.000</polarizability>
|
|
<rotRelax>2.000</rotRelax>
|
|
</transport>
|
|
</species>
|
|
|
|
<!-- species CH3CHO -->
|
|
<species name="CH3CHO">
|
|
<atomArray>H:4 C:2 O:1 </atomArray>
|
|
<note>L 8/88</note>
|
|
<thermo>
|
|
<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
4.729459500E+00, -3.193285800E-03, 4.753492100E-05, -5.745861100E-08,
|
|
2.193111200E-11, -2.157287800E+04, 4.103015900E+00</floatArray>
|
|
</NASA>
|
|
<NASA Tmax="6000.0" Tmin="1000.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
5.404110800E+00, 1.172305900E-02, -4.226313700E-06, 6.837245100E-10,
|
|
-4.098486300E-14, -2.259312200E+04, -3.480791700E+00</floatArray>
|
|
</NASA>
|
|
</thermo>
|
|
<transport model="gas_transport">
|
|
<string title="geometry">nonlinear</string>
|
|
<LJ_welldepth units="K">436.000</LJ_welldepth>
|
|
<LJ_diameter units="A">3.970</LJ_diameter>
|
|
<dipoleMoment units="Debye">0.000</dipoleMoment>
|
|
<polarizability units="A3">0.000</polarizability>
|
|
<rotRelax>2.000</rotRelax>
|
|
</transport>
|
|
</species>
|
|
</speciesData>
|
|
<reactionData id="reaction_data">
|
|
|
|
<!-- reaction 0001 -->
|
|
<reaction reversible="yes" type="threeBody" id="0001">
|
|
<equation>2 O + M [=] O2 + M</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>1.200000E+11</A>
|
|
<b>-1</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
<efficiencies default="1.0">AR:0.83 C2H6:3 CH4:2 CO:1.75 CO2:3.6 H2:2.4 H2O:15.4 </efficiencies>
|
|
</rateCoeff>
|
|
<reactants>O:2.0</reactants>
|
|
<products>O2:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0002 -->
|
|
<reaction reversible="yes" type="threeBody" id="0002">
|
|
<equation>O + H + M [=] OH + M</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>5.000000E+11</A>
|
|
<b>-1</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
<efficiencies default="1.0">AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 </efficiencies>
|
|
</rateCoeff>
|
|
<reactants>H:1 O:1.0</reactants>
|
|
<products>OH:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0003 -->
|
|
<reaction reversible="yes" id="0003">
|
|
<equation>O + H2 [=] H + OH</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>3.870000E+01</A>
|
|
<b>2.7000000000000002</b>
|
|
<E units="cal/mol">6260.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>H2:1 O:1.0</reactants>
|
|
<products>H:1.0 OH:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0004 -->
|
|
<reaction reversible="yes" id="0004">
|
|
<equation>O + HO2 [=] OH + O2</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>2.000000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>HO2:1 O:1.0</reactants>
|
|
<products>O2:1 OH:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0005 -->
|
|
<reaction reversible="yes" id="0005">
|
|
<equation>O + H2O2 [=] OH + HO2</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>9.630000E+03</A>
|
|
<b>2</b>
|
|
<E units="cal/mol">4000.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>H2O2:1 O:1.0</reactants>
|
|
<products>HO2:1 OH:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0006 -->
|
|
<reaction reversible="yes" id="0006">
|
|
<equation>O + CH [=] H + CO</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>5.700000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CH:1 O:1.0</reactants>
|
|
<products>H:1.0 CO:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0007 -->
|
|
<reaction reversible="yes" id="0007">
|
|
<equation>O + CH2 [=] H + HCO</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>8.000000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CH2:1 O:1.0</reactants>
|
|
<products>H:1.0 HCO:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0008 -->
|
|
<reaction reversible="yes" id="0008">
|
|
<equation>O + CH2(S) [=] H2 + CO</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>1.500000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CH2(S):1 O:1.0</reactants>
|
|
<products>H2:1.0 CO:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0009 -->
|
|
<reaction reversible="yes" id="0009">
|
|
<equation>O + CH2(S) [=] H + HCO</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>1.500000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CH2(S):1 O:1.0</reactants>
|
|
<products>H:1.0 HCO:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0010 -->
|
|
<reaction reversible="yes" id="0010">
|
|
<equation>O + CH3 [=] H + CH2O</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>5.060000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CH3:1 O:1.0</reactants>
|
|
<products>CH2O:1 H:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0011 -->
|
|
<reaction reversible="yes" id="0011">
|
|
<equation>O + CH4 [=] OH + CH3</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>1.020000E+06</A>
|
|
<b>1.5</b>
|
|
<E units="cal/mol">8600.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CH4:1 O:1.0</reactants>
|
|
<products>CH3:1 OH:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0012 -->
|
|
<reaction reversible="yes" type="falloff" id="0012">
|
|
<equation>O + CO (+ M) [=] CO2 (+ M)</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>1.800000E+07</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">2385.000000</E>
|
|
</Arrhenius>
|
|
<Arrhenius name="k0">
|
|
<A>6.020000E+08</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">3000.000000</E>
|
|
</Arrhenius>
|
|
<efficiencies default="1.0">AR:0.5 C2H6:3 CH4:2 CO:1.5 CO2:3.5 H2:2 H2O:6 O2:6 </efficiencies>
|
|
<falloff type="Lindemann"/>
|
|
</rateCoeff>
|
|
<reactants>CO:1 O:1.0</reactants>
|
|
<products>CO2:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0013 -->
|
|
<reaction reversible="yes" id="0013">
|
|
<equation>O + HCO [=] OH + CO</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>3.000000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>HCO:1 O:1.0</reactants>
|
|
<products>CO:1 OH:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0014 -->
|
|
<reaction reversible="yes" id="0014">
|
|
<equation>O + HCO [=] H + CO2</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>3.000000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>HCO:1 O:1.0</reactants>
|
|
<products>H:1.0 CO2:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0015 -->
|
|
<reaction reversible="yes" id="0015">
|
|
<equation>O + CH2O [=] OH + HCO</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>3.900000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">3540.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CH2O:1 O:1.0</reactants>
|
|
<products>HCO:1 OH:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0016 -->
|
|
<reaction reversible="yes" id="0016">
|
|
<equation>O + CH2OH [=] OH + CH2O</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>1.000000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CH2OH:1 O:1.0</reactants>
|
|
<products>CH2O:1 OH:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0017 -->
|
|
<reaction reversible="yes" id="0017">
|
|
<equation>O + CH3O [=] OH + CH2O</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>1.000000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CH3O:1 O:1.0</reactants>
|
|
<products>CH2O:1 OH:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0018 -->
|
|
<reaction reversible="yes" id="0018">
|
|
<equation>O + CH3OH [=] OH + CH2OH</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>3.880000E+02</A>
|
|
<b>2.5</b>
|
|
<E units="cal/mol">3100.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CH3OH:1 O:1.0</reactants>
|
|
<products>CH2OH:1 OH:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0019 -->
|
|
<reaction reversible="yes" id="0019">
|
|
<equation>O + CH3OH [=] OH + CH3O</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>1.300000E+02</A>
|
|
<b>2.5</b>
|
|
<E units="cal/mol">5000.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CH3OH:1 O:1.0</reactants>
|
|
<products>CH3O:1 OH:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0020 -->
|
|
<reaction reversible="yes" id="0020">
|
|
<equation>O + C2H [=] CH + CO</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>5.000000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>C2H:1 O:1.0</reactants>
|
|
<products>CH:1.0 CO:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0021 -->
|
|
<reaction reversible="yes" id="0021">
|
|
<equation>O + C2H2 [=] H + HCCO</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>1.350000E+04</A>
|
|
<b>2</b>
|
|
<E units="cal/mol">1900.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>C2H2:1 O:1.0</reactants>
|
|
<products>H:1.0 HCCO:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0022 -->
|
|
<reaction reversible="yes" id="0022">
|
|
<equation>O + C2H2 [=] OH + C2H</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>4.600000E+16</A>
|
|
<b>-1.4099999999999999</b>
|
|
<E units="cal/mol">28950.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>C2H2:1 O:1.0</reactants>
|
|
<products>C2H:1 OH:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0023 -->
|
|
<reaction reversible="yes" id="0023">
|
|
<equation>O + C2H2 [=] CO + CH2</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>6.940000E+03</A>
|
|
<b>2</b>
|
|
<E units="cal/mol">1900.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>C2H2:1 O:1.0</reactants>
|
|
<products>CH2:1 CO:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0024 -->
|
|
<reaction reversible="yes" id="0024">
|
|
<equation>O + C2H3 [=] H + CH2CO</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>3.000000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>C2H3:1 O:1.0</reactants>
|
|
<products>H:1.0 CH2CO:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0025 -->
|
|
<reaction reversible="yes" id="0025">
|
|
<equation>O + C2H4 [=] CH3 + HCO</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>1.250000E+04</A>
|
|
<b>1.8300000000000001</b>
|
|
<E units="cal/mol">220.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>C2H4:1 O:1.0</reactants>
|
|
<products>CH3:1.0 HCO:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0026 -->
|
|
<reaction reversible="yes" id="0026">
|
|
<equation>O + C2H5 [=] CH3 + CH2O</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>2.240000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>C2H5:1 O:1.0</reactants>
|
|
<products>CH2O:1 CH3:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0027 -->
|
|
<reaction reversible="yes" id="0027">
|
|
<equation>O + C2H6 [=] OH + C2H5</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>8.980000E+04</A>
|
|
<b>1.9199999999999999</b>
|
|
<E units="cal/mol">5690.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>C2H6:1 O:1.0</reactants>
|
|
<products>C2H5:1 OH:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0028 -->
|
|
<reaction reversible="yes" id="0028">
|
|
<equation>O + HCCO [=] H + 2 CO</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>1.000000E+11</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>HCCO:1 O:1.0</reactants>
|
|
<products>H:1.0 CO:2.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0029 -->
|
|
<reaction reversible="yes" id="0029">
|
|
<equation>O + CH2CO [=] OH + HCCO</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>1.000000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">8000.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CH2CO:1 O:1.0</reactants>
|
|
<products>HCCO:1 OH:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0030 -->
|
|
<reaction reversible="yes" id="0030">
|
|
<equation>O + CH2CO [=] CH2 + CO2</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>1.750000E+09</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">1350.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CH2CO:1 O:1.0</reactants>
|
|
<products>CH2:1.0 CO2:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0031 -->
|
|
<reaction reversible="yes" id="0031">
|
|
<equation>O2 + CO [=] O + CO2</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>2.500000E+09</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">47800.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CO:1 O2:1.0</reactants>
|
|
<products>CO2:1 O:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0032 -->
|
|
<reaction reversible="yes" id="0032">
|
|
<equation>O2 + CH2O [=] HO2 + HCO</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>1.000000E+11</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">40000.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CH2O:1 O2:1.0</reactants>
|
|
<products>HO2:1.0 HCO:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0033 -->
|
|
<reaction reversible="yes" type="threeBody" id="0033">
|
|
<equation>H + O2 + M [=] HO2 + M</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>2.800000E+12</A>
|
|
<b>-0.85999999999999999</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
<efficiencies default="1.0">AR:0 C2H6:1.5 CO:0.75 CO2:1.5 H2O:0 N2:0 O2:0 </efficiencies>
|
|
</rateCoeff>
|
|
<reactants>H:1.0 O2:1</reactants>
|
|
<products>HO2:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0034 -->
|
|
<reaction reversible="yes" id="0034">
|
|
<equation>H + 2 O2 [=] HO2 + O2</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>2.080000E+13</A>
|
|
<b>-1.24</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>H:1.0 O2:2.0</reactants>
|
|
<products>HO2:1.0 O2:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0035 -->
|
|
<reaction reversible="yes" id="0035">
|
|
<equation>H + O2 + H2O [=] HO2 + H2O</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>1.126000E+13</A>
|
|
<b>-0.76000000000000001</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>H:1.0 H2O:1 O2:1</reactants>
|
|
<products>H2O:1 HO2:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0036 -->
|
|
<reaction reversible="yes" id="0036">
|
|
<equation>H + O2 + N2 [=] HO2 + N2</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>2.600000E+13</A>
|
|
<b>-1.24</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>H:1.0 N2:1 O2:1</reactants>
|
|
<products>N2:1 HO2:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0037 -->
|
|
<reaction reversible="yes" id="0037">
|
|
<equation>H + O2 + AR [=] HO2 + AR</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>7.000000E+11</A>
|
|
<b>-0.80000000000000004</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>H:1.0 AR:1 O2:1</reactants>
|
|
<products>AR:1 HO2:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0038 -->
|
|
<reaction reversible="yes" id="0038">
|
|
<equation>H + O2 [=] O + OH</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>2.650000E+13</A>
|
|
<b>-0.67069999999999996</b>
|
|
<E units="cal/mol">17041.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>H:1.0 O2:1</reactants>
|
|
<products>O:1.0 OH:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0039 -->
|
|
<reaction reversible="yes" type="threeBody" id="0039">
|
|
<equation>2 H + M [=] H2 + M</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>1.000000E+12</A>
|
|
<b>-1</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
<efficiencies default="1.0">AR:0.63 C2H6:3 CH4:2 CO2:0 H2:0 H2O:0 </efficiencies>
|
|
</rateCoeff>
|
|
<reactants>H:2.0</reactants>
|
|
<products>H2:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0040 -->
|
|
<reaction reversible="yes" id="0040">
|
|
<equation>2 H + H2 [=] 2 H2</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>9.000000E+10</A>
|
|
<b>-0.59999999999999998</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>H2:1 H:2.0</reactants>
|
|
<products>H2:2.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0041 -->
|
|
<reaction reversible="yes" id="0041">
|
|
<equation>2 H + H2O [=] H2 + H2O</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>6.000000E+13</A>
|
|
<b>-1.25</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>H:2.0 H2O:1</reactants>
|
|
<products>H2:1.0 H2O:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0042 -->
|
|
<reaction reversible="yes" id="0042">
|
|
<equation>2 H + CO2 [=] H2 + CO2</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>5.500000E+14</A>
|
|
<b>-2</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>H:2.0 CO2:1</reactants>
|
|
<products>H2:1.0 CO2:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0043 -->
|
|
<reaction reversible="yes" type="threeBody" id="0043">
|
|
<equation>H + OH + M [=] H2O + M</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>2.200000E+16</A>
|
|
<b>-2</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
<efficiencies default="1.0">AR:0.38 C2H6:3 CH4:2 H2:0.73 H2O:3.65 </efficiencies>
|
|
</rateCoeff>
|
|
<reactants>H:1.0 OH:1</reactants>
|
|
<products>H2O:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0044 -->
|
|
<reaction reversible="yes" id="0044">
|
|
<equation>H + HO2 [=] O + H2O</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>3.970000E+09</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">671.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>H:1.0 HO2:1</reactants>
|
|
<products>H2O:1 O:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0045 -->
|
|
<reaction reversible="yes" id="0045">
|
|
<equation>H + HO2 [=] O2 + H2</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>4.480000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">1068.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>H:1.0 HO2:1</reactants>
|
|
<products>H2:1 O2:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0046 -->
|
|
<reaction reversible="yes" id="0046">
|
|
<equation>H + HO2 [=] 2 OH</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>8.400000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">635.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>H:1.0 HO2:1</reactants>
|
|
<products>OH:2.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0047 -->
|
|
<reaction reversible="yes" id="0047">
|
|
<equation>H + H2O2 [=] HO2 + H2</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>1.210000E+04</A>
|
|
<b>2</b>
|
|
<E units="cal/mol">5200.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>H:1.0 H2O2:1</reactants>
|
|
<products>H2:1 HO2:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0048 -->
|
|
<reaction reversible="yes" id="0048">
|
|
<equation>H + H2O2 [=] OH + H2O</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>1.000000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">3600.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>H:1.0 H2O2:1</reactants>
|
|
<products>H2O:1 OH:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0049 -->
|
|
<reaction reversible="yes" id="0049">
|
|
<equation>H + CH [=] C + H2</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>1.650000E+11</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>H:1.0 CH:1</reactants>
|
|
<products>H2:1 C:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0050 -->
|
|
<reaction reversible="yes" type="falloff" id="0050">
|
|
<equation>H + CH2 (+ M) [=] CH3 (+ M)</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>6.000000E+11</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
<Arrhenius name="k0">
|
|
<A>1.040000E+20</A>
|
|
<b>-2.7599999999999998</b>
|
|
<E units="cal/mol">1600.000000</E>
|
|
</Arrhenius>
|
|
<efficiencies default="1.0">AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 </efficiencies>
|
|
<falloff type="Troe">0.562 91 5836 8552 </falloff>
|
|
</rateCoeff>
|
|
<reactants>H:1.0 CH2:1</reactants>
|
|
<products>CH3:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0051 -->
|
|
<reaction reversible="yes" id="0051">
|
|
<equation>H + CH2(S) [=] CH + H2</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>3.000000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>H:1.0 CH2(S):1</reactants>
|
|
<products>H2:1 CH:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0052 -->
|
|
<reaction reversible="yes" type="falloff" id="0052">
|
|
<equation>H + CH3 (+ M) [=] CH4 (+ M)</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>1.390000E+13</A>
|
|
<b>-0.53400000000000003</b>
|
|
<E units="cal/mol">536.000000</E>
|
|
</Arrhenius>
|
|
<Arrhenius name="k0">
|
|
<A>2.620000E+27</A>
|
|
<b>-4.7599999999999998</b>
|
|
<E units="cal/mol">2440.000000</E>
|
|
</Arrhenius>
|
|
<efficiencies default="1.0">AR:0.7 C2H6:3 CH4:3 CO:1.5 CO2:2 H2:2 H2O:6 </efficiencies>
|
|
<falloff type="Troe">0.783 74 2941 6964 </falloff>
|
|
</rateCoeff>
|
|
<reactants>H:1.0 CH3:1</reactants>
|
|
<products>CH4:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0053 -->
|
|
<reaction reversible="yes" id="0053">
|
|
<equation>H + CH4 [=] CH3 + H2</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>6.600000E+05</A>
|
|
<b>1.6200000000000001</b>
|
|
<E units="cal/mol">10840.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>H:1.0 CH4:1</reactants>
|
|
<products>H2:1 CH3:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0054 -->
|
|
<reaction reversible="yes" type="falloff" id="0054">
|
|
<equation>H + HCO (+ M) [=] CH2O (+ M)</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>1.090000E+09</A>
|
|
<b>0.47999999999999998</b>
|
|
<E units="cal/mol">-260.000000</E>
|
|
</Arrhenius>
|
|
<Arrhenius name="k0">
|
|
<A>2.470000E+18</A>
|
|
<b>-2.5699999999999998</b>
|
|
<E units="cal/mol">425.000000</E>
|
|
</Arrhenius>
|
|
<efficiencies default="1.0">AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 </efficiencies>
|
|
<falloff type="Troe">0.7824 271 2755 6570 </falloff>
|
|
</rateCoeff>
|
|
<reactants>H:1.0 HCO:1</reactants>
|
|
<products>CH2O:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0055 -->
|
|
<reaction reversible="yes" id="0055">
|
|
<equation>H + HCO [=] H2 + CO</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>7.340000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>H:1.0 HCO:1</reactants>
|
|
<products>H2:1.0 CO:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0056 -->
|
|
<reaction reversible="yes" type="falloff" id="0056">
|
|
<equation>H + CH2O (+ M) [=] CH2OH (+ M)</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>5.400000E+08</A>
|
|
<b>0.45400000000000001</b>
|
|
<E units="cal/mol">3600.000000</E>
|
|
</Arrhenius>
|
|
<Arrhenius name="k0">
|
|
<A>1.270000E+26</A>
|
|
<b>-4.8200000000000003</b>
|
|
<E units="cal/mol">6530.000000</E>
|
|
</Arrhenius>
|
|
<efficiencies default="1.0">C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 </efficiencies>
|
|
<falloff type="Troe">0.7187 103 1291 4160 </falloff>
|
|
</rateCoeff>
|
|
<reactants>CH2O:1 H:1.0</reactants>
|
|
<products>CH2OH:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0057 -->
|
|
<reaction reversible="yes" type="falloff" id="0057">
|
|
<equation>H + CH2O (+ M) [=] CH3O (+ M)</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>5.400000E+08</A>
|
|
<b>0.45400000000000001</b>
|
|
<E units="cal/mol">2600.000000</E>
|
|
</Arrhenius>
|
|
<Arrhenius name="k0">
|
|
<A>2.200000E+24</A>
|
|
<b>-4.7999999999999998</b>
|
|
<E units="cal/mol">5560.000000</E>
|
|
</Arrhenius>
|
|
<efficiencies default="1.0">C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 </efficiencies>
|
|
<falloff type="Troe">0.758 94 1555 4200 </falloff>
|
|
</rateCoeff>
|
|
<reactants>CH2O:1 H:1.0</reactants>
|
|
<products>CH3O:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0058 -->
|
|
<reaction reversible="yes" id="0058">
|
|
<equation>H + CH2O [=] HCO + H2</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>5.740000E+04</A>
|
|
<b>1.8999999999999999</b>
|
|
<E units="cal/mol">2742.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CH2O:1 H:1.0</reactants>
|
|
<products>H2:1 HCO:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0059 -->
|
|
<reaction reversible="yes" type="falloff" id="0059">
|
|
<equation>H + CH2OH (+ M) [=] CH3OH (+ M)</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>1.055000E+09</A>
|
|
<b>0.5</b>
|
|
<E units="cal/mol">86.000000</E>
|
|
</Arrhenius>
|
|
<Arrhenius name="k0">
|
|
<A>4.360000E+25</A>
|
|
<b>-4.6500000000000004</b>
|
|
<E units="cal/mol">5080.000000</E>
|
|
</Arrhenius>
|
|
<efficiencies default="1.0">C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 </efficiencies>
|
|
<falloff type="Troe">0.6 100 90000 10000 </falloff>
|
|
</rateCoeff>
|
|
<reactants>H:1.0 CH2OH:1</reactants>
|
|
<products>CH3OH:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0060 -->
|
|
<reaction reversible="yes" id="0060">
|
|
<equation>H + CH2OH [=] H2 + CH2O</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>2.000000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>H:1.0 CH2OH:1</reactants>
|
|
<products>H2:1.0 CH2O:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0061 -->
|
|
<reaction reversible="yes" id="0061">
|
|
<equation>H + CH2OH [=] OH + CH3</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>1.650000E+08</A>
|
|
<b>0.65000000000000002</b>
|
|
<E units="cal/mol">-284.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>H:1.0 CH2OH:1</reactants>
|
|
<products>CH3:1 OH:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0062 -->
|
|
<reaction reversible="yes" id="0062">
|
|
<equation>H + CH2OH [=] CH2(S) + H2O</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>3.280000E+10</A>
|
|
<b>-0.089999999999999997</b>
|
|
<E units="cal/mol">610.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>H:1.0 CH2OH:1</reactants>
|
|
<products>CH2(S):1.0 H2O:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0063 -->
|
|
<reaction reversible="yes" type="falloff" id="0063">
|
|
<equation>H + CH3O (+ M) [=] CH3OH (+ M)</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>2.430000E+09</A>
|
|
<b>0.51500000000000001</b>
|
|
<E units="cal/mol">50.000000</E>
|
|
</Arrhenius>
|
|
<Arrhenius name="k0">
|
|
<A>4.660000E+35</A>
|
|
<b>-7.4400000000000004</b>
|
|
<E units="cal/mol">14080.000000</E>
|
|
</Arrhenius>
|
|
<efficiencies default="1.0">C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 </efficiencies>
|
|
<falloff type="Troe">0.7 100 90000 10000 </falloff>
|
|
</rateCoeff>
|
|
<reactants>H:1.0 CH3O:1</reactants>
|
|
<products>CH3OH:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0064 -->
|
|
<reaction reversible="yes" id="0064">
|
|
<equation>H + CH3O [=] H + CH2OH</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>4.150000E+04</A>
|
|
<b>1.6299999999999999</b>
|
|
<E units="cal/mol">1924.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>H:1.0 CH3O:1</reactants>
|
|
<products>H:1.0 CH2OH:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0065 -->
|
|
<reaction reversible="yes" id="0065">
|
|
<equation>H + CH3O [=] H2 + CH2O</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>2.000000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>H:1.0 CH3O:1</reactants>
|
|
<products>H2:1.0 CH2O:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0066 -->
|
|
<reaction reversible="yes" id="0066">
|
|
<equation>H + CH3O [=] OH + CH3</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>1.500000E+09</A>
|
|
<b>0.5</b>
|
|
<E units="cal/mol">-110.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>H:1.0 CH3O:1</reactants>
|
|
<products>CH3:1 OH:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0067 -->
|
|
<reaction reversible="yes" id="0067">
|
|
<equation>H + CH3O [=] CH2(S) + H2O</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>2.620000E+11</A>
|
|
<b>-0.23000000000000001</b>
|
|
<E units="cal/mol">1070.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>H:1.0 CH3O:1</reactants>
|
|
<products>CH2(S):1.0 H2O:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0068 -->
|
|
<reaction reversible="yes" id="0068">
|
|
<equation>H + CH3OH [=] CH2OH + H2</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>1.700000E+04</A>
|
|
<b>2.1000000000000001</b>
|
|
<E units="cal/mol">4870.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CH3OH:1 H:1.0</reactants>
|
|
<products>H2:1 CH2OH:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0069 -->
|
|
<reaction reversible="yes" id="0069">
|
|
<equation>H + CH3OH [=] CH3O + H2</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>4.200000E+03</A>
|
|
<b>2.1000000000000001</b>
|
|
<E units="cal/mol">4870.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CH3OH:1 H:1.0</reactants>
|
|
<products>H2:1 CH3O:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0070 -->
|
|
<reaction reversible="yes" type="falloff" id="0070">
|
|
<equation>H + C2H (+ M) [=] C2H2 (+ M)</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>1.000000E+14</A>
|
|
<b>-1</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
<Arrhenius name="k0">
|
|
<A>3.750000E+27</A>
|
|
<b>-4.7999999999999998</b>
|
|
<E units="cal/mol">1900.000000</E>
|
|
</Arrhenius>
|
|
<efficiencies default="1.0">AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 </efficiencies>
|
|
<falloff type="Troe">0.6464 132 1315 5566 </falloff>
|
|
</rateCoeff>
|
|
<reactants>H:1.0 C2H:1</reactants>
|
|
<products>C2H2:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0071 -->
|
|
<reaction reversible="yes" type="falloff" id="0071">
|
|
<equation>H + C2H2 (+ M) [=] C2H3 (+ M)</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>5.600000E+09</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">2400.000000</E>
|
|
</Arrhenius>
|
|
<Arrhenius name="k0">
|
|
<A>3.800000E+34</A>
|
|
<b>-7.2699999999999996</b>
|
|
<E units="cal/mol">7220.000000</E>
|
|
</Arrhenius>
|
|
<efficiencies default="1.0">AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 </efficiencies>
|
|
<falloff type="Troe">0.7507 98.5 1302 4167 </falloff>
|
|
</rateCoeff>
|
|
<reactants>H:1.0 C2H2:1</reactants>
|
|
<products>C2H3:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0072 -->
|
|
<reaction reversible="yes" type="falloff" id="0072">
|
|
<equation>H + C2H3 (+ M) [=] C2H4 (+ M)</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>6.080000E+09</A>
|
|
<b>0.27000000000000002</b>
|
|
<E units="cal/mol">280.000000</E>
|
|
</Arrhenius>
|
|
<Arrhenius name="k0">
|
|
<A>1.400000E+24</A>
|
|
<b>-3.8599999999999999</b>
|
|
<E units="cal/mol">3320.000000</E>
|
|
</Arrhenius>
|
|
<efficiencies default="1.0">AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 </efficiencies>
|
|
<falloff type="Troe">0.782 207.5 2663 6095 </falloff>
|
|
</rateCoeff>
|
|
<reactants>H:1.0 C2H3:1</reactants>
|
|
<products>C2H4:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0073 -->
|
|
<reaction reversible="yes" id="0073">
|
|
<equation>H + C2H3 [=] H2 + C2H2</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>3.000000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>H:1.0 C2H3:1</reactants>
|
|
<products>H2:1.0 C2H2:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0074 -->
|
|
<reaction reversible="yes" type="falloff" id="0074">
|
|
<equation>H + C2H4 (+ M) [=] C2H5 (+ M)</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>5.400000E+08</A>
|
|
<b>0.45400000000000001</b>
|
|
<E units="cal/mol">1820.000000</E>
|
|
</Arrhenius>
|
|
<Arrhenius name="k0">
|
|
<A>6.000000E+35</A>
|
|
<b>-7.6200000000000001</b>
|
|
<E units="cal/mol">6970.000000</E>
|
|
</Arrhenius>
|
|
<efficiencies default="1.0">AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 </efficiencies>
|
|
<falloff type="Troe">0.9753 210 984 4374 </falloff>
|
|
</rateCoeff>
|
|
<reactants>H:1.0 C2H4:1</reactants>
|
|
<products>C2H5:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0075 -->
|
|
<reaction reversible="yes" id="0075">
|
|
<equation>H + C2H4 [=] C2H3 + H2</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>1.325000E+03</A>
|
|
<b>2.5299999999999998</b>
|
|
<E units="cal/mol">12240.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>H:1.0 C2H4:1</reactants>
|
|
<products>H2:1 C2H3:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0076 -->
|
|
<reaction reversible="yes" type="falloff" id="0076">
|
|
<equation>H + C2H5 (+ M) [=] C2H6 (+ M)</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>5.210000E+14</A>
|
|
<b>-0.98999999999999999</b>
|
|
<E units="cal/mol">1580.000000</E>
|
|
</Arrhenius>
|
|
<Arrhenius name="k0">
|
|
<A>1.990000E+35</A>
|
|
<b>-7.0800000000000001</b>
|
|
<E units="cal/mol">6685.000000</E>
|
|
</Arrhenius>
|
|
<efficiencies default="1.0">AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 </efficiencies>
|
|
<falloff type="Troe">0.8422 125 2219 6882 </falloff>
|
|
</rateCoeff>
|
|
<reactants>H:1.0 C2H5:1</reactants>
|
|
<products>C2H6:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0077 -->
|
|
<reaction reversible="yes" id="0077">
|
|
<equation>H + C2H5 [=] H2 + C2H4</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>2.000000E+09</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>H:1.0 C2H5:1</reactants>
|
|
<products>H2:1.0 C2H4:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0078 -->
|
|
<reaction reversible="yes" id="0078">
|
|
<equation>H + C2H6 [=] C2H5 + H2</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>1.150000E+05</A>
|
|
<b>1.8999999999999999</b>
|
|
<E units="cal/mol">7530.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>H:1.0 C2H6:1</reactants>
|
|
<products>H2:1 C2H5:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0079 -->
|
|
<reaction reversible="yes" id="0079">
|
|
<equation>H + HCCO [=] CH2(S) + CO</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>1.000000E+11</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>H:1.0 HCCO:1</reactants>
|
|
<products>CH2(S):1.0 CO:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0080 -->
|
|
<reaction reversible="yes" id="0080">
|
|
<equation>H + CH2CO [=] HCCO + H2</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>5.000000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">8000.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>H:1.0 CH2CO:1</reactants>
|
|
<products>H2:1 HCCO:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0081 -->
|
|
<reaction reversible="yes" id="0081">
|
|
<equation>H + CH2CO [=] CH3 + CO</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>1.130000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">3428.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>H:1.0 CH2CO:1</reactants>
|
|
<products>CH3:1.0 CO:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0082 -->
|
|
<reaction reversible="yes" id="0082">
|
|
<equation>H + HCCOH [=] H + CH2CO</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>1.000000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>H:1.0 HCCOH:1</reactants>
|
|
<products>H:1.0 CH2CO:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0083 -->
|
|
<reaction reversible="yes" type="falloff" id="0083">
|
|
<equation>H2 + CO (+ M) [=] CH2O (+ M)</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>4.300000E+04</A>
|
|
<b>1.5</b>
|
|
<E units="cal/mol">79600.000000</E>
|
|
</Arrhenius>
|
|
<Arrhenius name="k0">
|
|
<A>5.070000E+21</A>
|
|
<b>-3.4199999999999999</b>
|
|
<E units="cal/mol">84350.000000</E>
|
|
</Arrhenius>
|
|
<efficiencies default="1.0">AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 </efficiencies>
|
|
<falloff type="Troe">0.932 197 1540 10300 </falloff>
|
|
</rateCoeff>
|
|
<reactants>H2:1.0 CO:1</reactants>
|
|
<products>CH2O:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0084 -->
|
|
<reaction reversible="yes" id="0084">
|
|
<equation>OH + H2 [=] H + H2O</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>2.160000E+05</A>
|
|
<b>1.51</b>
|
|
<E units="cal/mol">3430.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>H2:1 OH:1.0</reactants>
|
|
<products>H:1.0 H2O:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0085 -->
|
|
<reaction reversible="yes" type="falloff" id="0085">
|
|
<equation>2 OH (+ M) [=] H2O2 (+ M)</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>7.400000E+10</A>
|
|
<b>-0.37</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
<Arrhenius name="k0">
|
|
<A>2.300000E+12</A>
|
|
<b>-0.90000000000000002</b>
|
|
<E units="cal/mol">-1700.000000</E>
|
|
</Arrhenius>
|
|
<efficiencies default="1.0">AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 </efficiencies>
|
|
<falloff type="Troe">0.7346 94 1756 5182 </falloff>
|
|
</rateCoeff>
|
|
<reactants>OH:2.0</reactants>
|
|
<products>H2O2:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0086 -->
|
|
<reaction reversible="yes" id="0086">
|
|
<equation>2 OH [=] O + H2O</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>3.570000E+01</A>
|
|
<b>2.3999999999999999</b>
|
|
<E units="cal/mol">-2110.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>OH:2.0</reactants>
|
|
<products>H2O:1 O:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0087 -->
|
|
<reaction duplicate="yes" reversible="yes" id="0087">
|
|
<equation>OH + HO2 [=] O2 + H2O</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>1.450000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">-500.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>HO2:1 OH:1.0</reactants>
|
|
<products>H2O:1 O2:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0088 -->
|
|
<reaction duplicate="yes" reversible="yes" id="0088">
|
|
<equation>OH + H2O2 [=] HO2 + H2O</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>2.000000E+09</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">427.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>H2O2:1 OH:1.0</reactants>
|
|
<products>H2O:1 HO2:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0089 -->
|
|
<reaction duplicate="yes" reversible="yes" id="0089">
|
|
<equation>OH + H2O2 [=] HO2 + H2O</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>1.700000E+15</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">29410.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>H2O2:1 OH:1.0</reactants>
|
|
<products>H2O:1 HO2:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0090 -->
|
|
<reaction reversible="yes" id="0090">
|
|
<equation>OH + C [=] H + CO</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>5.000000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>C:1 OH:1.0</reactants>
|
|
<products>H:1.0 CO:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0091 -->
|
|
<reaction reversible="yes" id="0091">
|
|
<equation>OH + CH [=] H + HCO</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>3.000000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CH:1 OH:1.0</reactants>
|
|
<products>H:1.0 HCO:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0092 -->
|
|
<reaction reversible="yes" id="0092">
|
|
<equation>OH + CH2 [=] H + CH2O</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>2.000000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CH2:1 OH:1.0</reactants>
|
|
<products>CH2O:1 H:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0093 -->
|
|
<reaction reversible="yes" id="0093">
|
|
<equation>OH + CH2 [=] CH + H2O</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>1.130000E+04</A>
|
|
<b>2</b>
|
|
<E units="cal/mol">3000.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CH2:1 OH:1.0</reactants>
|
|
<products>H2O:1 CH:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0094 -->
|
|
<reaction reversible="yes" id="0094">
|
|
<equation>OH + CH2(S) [=] H + CH2O</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>3.000000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CH2(S):1 OH:1.0</reactants>
|
|
<products>CH2O:1 H:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0095 -->
|
|
<reaction reversible="yes" type="falloff" id="0095">
|
|
<equation>OH + CH3 (+ M) [=] CH3OH (+ M)</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>2.790000E+15</A>
|
|
<b>-1.4299999999999999</b>
|
|
<E units="cal/mol">1330.000000</E>
|
|
</Arrhenius>
|
|
<Arrhenius name="k0">
|
|
<A>4.000000E+30</A>
|
|
<b>-5.9199999999999999</b>
|
|
<E units="cal/mol">3140.000000</E>
|
|
</Arrhenius>
|
|
<efficiencies default="1.0">C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 </efficiencies>
|
|
<falloff type="Troe">0.412 195 5900 6394 </falloff>
|
|
</rateCoeff>
|
|
<reactants>CH3:1 OH:1.0</reactants>
|
|
<products>CH3OH:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0096 -->
|
|
<reaction reversible="yes" id="0096">
|
|
<equation>OH + CH3 [=] CH2 + H2O</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>5.600000E+04</A>
|
|
<b>1.6000000000000001</b>
|
|
<E units="cal/mol">5420.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CH3:1 OH:1.0</reactants>
|
|
<products>CH2:1.0 H2O:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0097 -->
|
|
<reaction reversible="yes" id="0097">
|
|
<equation>OH + CH3 [=] CH2(S) + H2O</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>6.440000E+14</A>
|
|
<b>-1.3400000000000001</b>
|
|
<E units="cal/mol">1417.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CH3:1 OH:1.0</reactants>
|
|
<products>CH2(S):1.0 H2O:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0098 -->
|
|
<reaction reversible="yes" id="0098">
|
|
<equation>OH + CH4 [=] CH3 + H2O</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>1.000000E+05</A>
|
|
<b>1.6000000000000001</b>
|
|
<E units="cal/mol">3120.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CH4:1 OH:1.0</reactants>
|
|
<products>H2O:1 CH3:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0099 -->
|
|
<reaction reversible="yes" id="0099">
|
|
<equation>OH + CO [=] H + CO2</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>4.760000E+04</A>
|
|
<b>1.228</b>
|
|
<E units="cal/mol">70.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CO:1 OH:1.0</reactants>
|
|
<products>H:1.0 CO2:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0100 -->
|
|
<reaction reversible="yes" id="0100">
|
|
<equation>OH + HCO [=] H2O + CO</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>5.000000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>HCO:1 OH:1.0</reactants>
|
|
<products>H2O:1.0 CO:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0101 -->
|
|
<reaction reversible="yes" id="0101">
|
|
<equation>OH + CH2O [=] HCO + H2O</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>3.430000E+06</A>
|
|
<b>1.1799999999999999</b>
|
|
<E units="cal/mol">-447.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CH2O:1 OH:1.0</reactants>
|
|
<products>H2O:1 HCO:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0102 -->
|
|
<reaction reversible="yes" id="0102">
|
|
<equation>OH + CH2OH [=] H2O + CH2O</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>5.000000E+09</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CH2OH:1 OH:1.0</reactants>
|
|
<products>CH2O:1 H2O:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0103 -->
|
|
<reaction reversible="yes" id="0103">
|
|
<equation>OH + CH3O [=] H2O + CH2O</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>5.000000E+09</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CH3O:1 OH:1.0</reactants>
|
|
<products>CH2O:1 H2O:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0104 -->
|
|
<reaction reversible="yes" id="0104">
|
|
<equation>OH + CH3OH [=] CH2OH + H2O</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>1.440000E+03</A>
|
|
<b>2</b>
|
|
<E units="cal/mol">-840.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CH3OH:1 OH:1.0</reactants>
|
|
<products>CH2OH:1.0 H2O:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0105 -->
|
|
<reaction reversible="yes" id="0105">
|
|
<equation>OH + CH3OH [=] CH3O + H2O</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>6.300000E+03</A>
|
|
<b>2</b>
|
|
<E units="cal/mol">1500.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CH3OH:1 OH:1.0</reactants>
|
|
<products>H2O:1 CH3O:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0106 -->
|
|
<reaction reversible="yes" id="0106">
|
|
<equation>OH + C2H [=] H + HCCO</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>2.000000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>C2H:1 OH:1.0</reactants>
|
|
<products>H:1.0 HCCO:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0107 -->
|
|
<reaction reversible="yes" id="0107">
|
|
<equation>OH + C2H2 [=] H + CH2CO</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>2.180000E-07</A>
|
|
<b>4.5</b>
|
|
<E units="cal/mol">-1000.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>C2H2:1 OH:1.0</reactants>
|
|
<products>H:1.0 CH2CO:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0108 -->
|
|
<reaction reversible="yes" id="0108">
|
|
<equation>OH + C2H2 [=] H + HCCOH</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>5.040000E+02</A>
|
|
<b>2.2999999999999998</b>
|
|
<E units="cal/mol">13500.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>C2H2:1 OH:1.0</reactants>
|
|
<products>H:1.0 HCCOH:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0109 -->
|
|
<reaction reversible="yes" id="0109">
|
|
<equation>OH + C2H2 [=] C2H + H2O</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>3.370000E+04</A>
|
|
<b>2</b>
|
|
<E units="cal/mol">14000.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>C2H2:1 OH:1.0</reactants>
|
|
<products>C2H:1.0 H2O:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0110 -->
|
|
<reaction reversible="yes" id="0110">
|
|
<equation>OH + C2H2 [=] CH3 + CO</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>4.830000E-07</A>
|
|
<b>4</b>
|
|
<E units="cal/mol">-2000.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>C2H2:1 OH:1.0</reactants>
|
|
<products>CH3:1.0 CO:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0111 -->
|
|
<reaction reversible="yes" id="0111">
|
|
<equation>OH + C2H3 [=] H2O + C2H2</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>5.000000E+09</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>C2H3:1 OH:1.0</reactants>
|
|
<products>H2O:1.0 C2H2:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0112 -->
|
|
<reaction reversible="yes" id="0112">
|
|
<equation>OH + C2H4 [=] C2H3 + H2O</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>3.600000E+03</A>
|
|
<b>2</b>
|
|
<E units="cal/mol">2500.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>C2H4:1 OH:1.0</reactants>
|
|
<products>H2O:1 C2H3:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0113 -->
|
|
<reaction reversible="yes" id="0113">
|
|
<equation>OH + C2H6 [=] C2H5 + H2O</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>3.540000E+03</A>
|
|
<b>2.1200000000000001</b>
|
|
<E units="cal/mol">870.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>C2H6:1 OH:1.0</reactants>
|
|
<products>C2H5:1.0 H2O:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0114 -->
|
|
<reaction reversible="yes" id="0114">
|
|
<equation>OH + CH2CO [=] HCCO + H2O</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>7.500000E+09</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">2000.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CH2CO:1 OH:1.0</reactants>
|
|
<products>H2O:1 HCCO:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0115 -->
|
|
<reaction duplicate="yes" reversible="yes" id="0115">
|
|
<equation>2 HO2 [=] O2 + H2O2</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>1.300000E+08</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">-1630.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>HO2:2.0</reactants>
|
|
<products>O2:1.0 H2O2:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0116 -->
|
|
<reaction duplicate="yes" reversible="yes" id="0116">
|
|
<equation>2 HO2 [=] O2 + H2O2</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>4.200000E+11</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">12000.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>HO2:2.0</reactants>
|
|
<products>O2:1.0 H2O2:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0117 -->
|
|
<reaction reversible="yes" id="0117">
|
|
<equation>HO2 + CH2 [=] OH + CH2O</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>2.000000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CH2:1 HO2:1.0</reactants>
|
|
<products>CH2O:1 OH:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0118 -->
|
|
<reaction reversible="yes" id="0118">
|
|
<equation>HO2 + CH3 [=] O2 + CH4</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>1.000000E+09</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CH3:1 HO2:1.0</reactants>
|
|
<products>CH4:1 O2:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0119 -->
|
|
<reaction reversible="yes" id="0119">
|
|
<equation>HO2 + CH3 [=] OH + CH3O</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>3.780000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CH3:1 HO2:1.0</reactants>
|
|
<products>CH3O:1 OH:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0120 -->
|
|
<reaction reversible="yes" id="0120">
|
|
<equation>HO2 + CO [=] OH + CO2</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>1.500000E+11</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">23600.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CO:1 HO2:1.0</reactants>
|
|
<products>CO2:1 OH:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0121 -->
|
|
<reaction reversible="yes" id="0121">
|
|
<equation>HO2 + CH2O [=] HCO + H2O2</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>5.600000E+03</A>
|
|
<b>2</b>
|
|
<E units="cal/mol">12000.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CH2O:1 HO2:1.0</reactants>
|
|
<products>HCO:1.0 H2O2:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0122 -->
|
|
<reaction reversible="yes" id="0122">
|
|
<equation>C + O2 [=] O + CO</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>5.800000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">576.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>C:1.0 O2:1</reactants>
|
|
<products>CO:1 O:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0123 -->
|
|
<reaction reversible="yes" id="0123">
|
|
<equation>C + CH2 [=] H + C2H</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>5.000000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>C:1.0 CH2:1</reactants>
|
|
<products>H:1.0 C2H:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0124 -->
|
|
<reaction reversible="yes" id="0124">
|
|
<equation>C + CH3 [=] H + C2H2</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>5.000000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>C:1.0 CH3:1</reactants>
|
|
<products>H:1.0 C2H2:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0125 -->
|
|
<reaction reversible="yes" id="0125">
|
|
<equation>CH + O2 [=] O + HCO</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>6.710000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CH:1.0 O2:1</reactants>
|
|
<products>HCO:1 O:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0126 -->
|
|
<reaction reversible="yes" id="0126">
|
|
<equation>CH + H2 [=] H + CH2</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>1.080000E+11</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">3110.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>H2:1 CH:1.0</reactants>
|
|
<products>H:1.0 CH2:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0127 -->
|
|
<reaction reversible="yes" id="0127">
|
|
<equation>CH + H2O [=] H + CH2O</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>5.710000E+09</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">-755.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>H2O:1 CH:1.0</reactants>
|
|
<products>CH2O:1 H:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0128 -->
|
|
<reaction reversible="yes" id="0128">
|
|
<equation>CH + CH2 [=] H + C2H2</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>4.000000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CH2:1 CH:1.0</reactants>
|
|
<products>H:1.0 C2H2:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0129 -->
|
|
<reaction reversible="yes" id="0129">
|
|
<equation>CH + CH3 [=] H + C2H3</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>3.000000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CH3:1 CH:1.0</reactants>
|
|
<products>H:1.0 C2H3:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0130 -->
|
|
<reaction reversible="yes" id="0130">
|
|
<equation>CH + CH4 [=] H + C2H4</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>6.000000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CH:1.0 CH4:1</reactants>
|
|
<products>H:1.0 C2H4:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0131 -->
|
|
<reaction reversible="yes" type="falloff" id="0131">
|
|
<equation>CH + CO (+ M) [=] HCCO (+ M)</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>5.000000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
<Arrhenius name="k0">
|
|
<A>2.690000E+22</A>
|
|
<b>-3.7400000000000002</b>
|
|
<E units="cal/mol">1936.000000</E>
|
|
</Arrhenius>
|
|
<efficiencies default="1.0">AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 </efficiencies>
|
|
<falloff type="Troe">0.5757 237 1652 5069 </falloff>
|
|
</rateCoeff>
|
|
<reactants>CH:1.0 CO:1</reactants>
|
|
<products>HCCO:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0132 -->
|
|
<reaction reversible="yes" id="0132">
|
|
<equation>CH + CO2 [=] HCO + CO</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>1.900000E+11</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">15792.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CH:1.0 CO2:1</reactants>
|
|
<products>CO:1 HCO:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0133 -->
|
|
<reaction reversible="yes" id="0133">
|
|
<equation>CH + CH2O [=] H + CH2CO</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>9.460000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">-515.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CH2O:1 CH:1.0</reactants>
|
|
<products>H:1.0 CH2CO:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0134 -->
|
|
<reaction reversible="yes" id="0134">
|
|
<equation>CH + HCCO [=] CO + C2H2</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>5.000000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CH:1.0 HCCO:1</reactants>
|
|
<products>CO:1.0 C2H2:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0135 -->
|
|
<reaction reversible="no" id="0135">
|
|
<equation>CH2 + O2 =] OH + H + CO</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>5.000000E+09</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">1500.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CH2:1.0 O2:1</reactants>
|
|
<products>H:1 CO:1 OH:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0136 -->
|
|
<reaction reversible="yes" id="0136">
|
|
<equation>CH2 + H2 [=] H + CH3</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>5.000000E+02</A>
|
|
<b>2</b>
|
|
<E units="cal/mol">7230.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>H2:1 CH2:1.0</reactants>
|
|
<products>H:1.0 CH3:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0137 -->
|
|
<reaction reversible="yes" id="0137">
|
|
<equation>2 CH2 [=] H2 + C2H2</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>1.600000E+12</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">11944.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CH2:2.0</reactants>
|
|
<products>H2:1.0 C2H2:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0138 -->
|
|
<reaction reversible="yes" id="0138">
|
|
<equation>CH2 + CH3 [=] H + C2H4</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>4.000000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CH2:1.0 CH3:1</reactants>
|
|
<products>H:1.0 C2H4:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0139 -->
|
|
<reaction reversible="yes" id="0139">
|
|
<equation>CH2 + CH4 [=] 2 CH3</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>2.460000E+03</A>
|
|
<b>2</b>
|
|
<E units="cal/mol">8270.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CH2:1.0 CH4:1</reactants>
|
|
<products>CH3:2.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0140 -->
|
|
<reaction reversible="yes" type="falloff" id="0140">
|
|
<equation>CH2 + CO (+ M) [=] CH2CO (+ M)</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>8.100000E+08</A>
|
|
<b>0.5</b>
|
|
<E units="cal/mol">4510.000000</E>
|
|
</Arrhenius>
|
|
<Arrhenius name="k0">
|
|
<A>2.690000E+27</A>
|
|
<b>-5.1100000000000003</b>
|
|
<E units="cal/mol">7095.000000</E>
|
|
</Arrhenius>
|
|
<efficiencies default="1.0">AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 </efficiencies>
|
|
<falloff type="Troe">0.5907 275 1226 5185 </falloff>
|
|
</rateCoeff>
|
|
<reactants>CH2:1.0 CO:1</reactants>
|
|
<products>CH2CO:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0141 -->
|
|
<reaction reversible="yes" id="0141">
|
|
<equation>CH2 + HCCO [=] C2H3 + CO</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>3.000000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CH2:1.0 HCCO:1</reactants>
|
|
<products>CO:1 C2H3:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0142 -->
|
|
<reaction reversible="yes" id="0142">
|
|
<equation>CH2(S) + N2 [=] CH2 + N2</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>1.500000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">600.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CH2(S):1.0 N2:1</reactants>
|
|
<products>CH2:1.0 N2:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0143 -->
|
|
<reaction reversible="yes" id="0143">
|
|
<equation>CH2(S) + AR [=] CH2 + AR</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>9.000000E+09</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">600.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CH2(S):1.0 AR:1</reactants>
|
|
<products>CH2:1.0 AR:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0144 -->
|
|
<reaction reversible="yes" id="0144">
|
|
<equation>CH2(S) + O2 [=] H + OH + CO</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>2.800000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CH2(S):1.0 O2:1</reactants>
|
|
<products>H:1.0 CO:1 OH:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0145 -->
|
|
<reaction reversible="yes" id="0145">
|
|
<equation>CH2(S) + O2 [=] CO + H2O</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>1.200000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CH2(S):1.0 O2:1</reactants>
|
|
<products>H2O:1 CO:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0146 -->
|
|
<reaction reversible="yes" id="0146">
|
|
<equation>CH2(S) + H2 [=] CH3 + H</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>7.000000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>H2:1 CH2(S):1.0</reactants>
|
|
<products>H:1 CH3:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0147 -->
|
|
<reaction reversible="yes" type="falloff" id="0147">
|
|
<equation>CH2(S) + H2O (+ M) [=] CH3OH (+ M)</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>4.820000E+14</A>
|
|
<b>-1.1599999999999999</b>
|
|
<E units="cal/mol">1145.000000</E>
|
|
</Arrhenius>
|
|
<Arrhenius name="k0">
|
|
<A>1.880000E+32</A>
|
|
<b>-6.3600000000000003</b>
|
|
<E units="cal/mol">5040.000000</E>
|
|
</Arrhenius>
|
|
<efficiencies default="1.0">C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 </efficiencies>
|
|
<falloff type="Troe">0.6027 208 3922 10180 </falloff>
|
|
</rateCoeff>
|
|
<reactants>CH2(S):1.0 H2O:1</reactants>
|
|
<products>CH3OH:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0148 -->
|
|
<reaction reversible="yes" id="0148">
|
|
<equation>CH2(S) + H2O [=] CH2 + H2O</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>3.000000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CH2(S):1.0 H2O:1</reactants>
|
|
<products>CH2:1.0 H2O:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0149 -->
|
|
<reaction reversible="yes" id="0149">
|
|
<equation>CH2(S) + CH3 [=] H + C2H4</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>1.200000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">-570.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CH2(S):1.0 CH3:1</reactants>
|
|
<products>H:1.0 C2H4:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0150 -->
|
|
<reaction reversible="yes" id="0150">
|
|
<equation>CH2(S) + CH4 [=] 2 CH3</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>1.600000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">-570.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CH2(S):1.0 CH4:1</reactants>
|
|
<products>CH3:2.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0151 -->
|
|
<reaction reversible="yes" id="0151">
|
|
<equation>CH2(S) + CO [=] CH2 + CO</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>9.000000E+09</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CH2(S):1.0 CO:1</reactants>
|
|
<products>CH2:1.0 CO:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0152 -->
|
|
<reaction reversible="yes" id="0152">
|
|
<equation>CH2(S) + CO2 [=] CH2 + CO2</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>7.000000E+09</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CH2(S):1.0 CO2:1</reactants>
|
|
<products>CH2:1.0 CO2:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0153 -->
|
|
<reaction reversible="yes" id="0153">
|
|
<equation>CH2(S) + CO2 [=] CO + CH2O</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>1.400000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CH2(S):1.0 CO2:1</reactants>
|
|
<products>CH2O:1 CO:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0154 -->
|
|
<reaction reversible="yes" id="0154">
|
|
<equation>CH2(S) + C2H6 [=] CH3 + C2H5</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>4.000000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">-550.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CH2(S):1.0 C2H6:1</reactants>
|
|
<products>C2H5:1 CH3:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0155 -->
|
|
<reaction reversible="yes" id="0155">
|
|
<equation>CH3 + O2 [=] O + CH3O</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>3.560000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">30480.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CH3:1.0 O2:1</reactants>
|
|
<products>CH3O:1 O:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0156 -->
|
|
<reaction reversible="yes" id="0156">
|
|
<equation>CH3 + O2 [=] OH + CH2O</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>2.310000E+09</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">20315.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CH3:1.0 O2:1</reactants>
|
|
<products>CH2O:1 OH:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0157 -->
|
|
<reaction reversible="yes" id="0157">
|
|
<equation>CH3 + H2O2 [=] HO2 + CH4</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>2.450000E+01</A>
|
|
<b>2.4700000000000002</b>
|
|
<E units="cal/mol">5180.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CH3:1.0 H2O2:1</reactants>
|
|
<products>CH4:1 HO2:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0158 -->
|
|
<reaction reversible="yes" type="falloff" id="0158">
|
|
<equation>2 CH3 (+ M) [=] C2H6 (+ M)</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>6.770000E+13</A>
|
|
<b>-1.1799999999999999</b>
|
|
<E units="cal/mol">654.000000</E>
|
|
</Arrhenius>
|
|
<Arrhenius name="k0">
|
|
<A>3.400000E+35</A>
|
|
<b>-7.0300000000000002</b>
|
|
<E units="cal/mol">2762.000000</E>
|
|
</Arrhenius>
|
|
<efficiencies default="1.0">AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 </efficiencies>
|
|
<falloff type="Troe">0.619 73.2 1180 9999 </falloff>
|
|
</rateCoeff>
|
|
<reactants>CH3:2.0</reactants>
|
|
<products>C2H6:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0159 -->
|
|
<reaction reversible="yes" id="0159">
|
|
<equation>2 CH3 [=] H + C2H5</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>6.840000E+09</A>
|
|
<b>0.10000000000000001</b>
|
|
<E units="cal/mol">10600.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CH3:2.0</reactants>
|
|
<products>H:1.0 C2H5:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0160 -->
|
|
<reaction reversible="yes" id="0160">
|
|
<equation>CH3 + HCO [=] CH4 + CO</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>2.648000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CH3:1.0 HCO:1</reactants>
|
|
<products>CO:1 CH4:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0161 -->
|
|
<reaction reversible="yes" id="0161">
|
|
<equation>CH3 + CH2O [=] HCO + CH4</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>3.320000E+00</A>
|
|
<b>2.8100000000000001</b>
|
|
<E units="cal/mol">5860.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CH2O:1 CH3:1.0</reactants>
|
|
<products>CH4:1 HCO:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0162 -->
|
|
<reaction reversible="yes" id="0162">
|
|
<equation>CH3 + CH3OH [=] CH2OH + CH4</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>3.000000E+04</A>
|
|
<b>1.5</b>
|
|
<E units="cal/mol">9940.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CH3OH:1 CH3:1.0</reactants>
|
|
<products>CH2OH:1.0 CH4:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0163 -->
|
|
<reaction reversible="yes" id="0163">
|
|
<equation>CH3 + CH3OH [=] CH3O + CH4</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>1.000000E+04</A>
|
|
<b>1.5</b>
|
|
<E units="cal/mol">9940.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CH3OH:1 CH3:1.0</reactants>
|
|
<products>CH3O:1.0 CH4:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0164 -->
|
|
<reaction reversible="yes" id="0164">
|
|
<equation>CH3 + C2H4 [=] C2H3 + CH4</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>2.270000E+02</A>
|
|
<b>2</b>
|
|
<E units="cal/mol">9200.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CH3:1.0 C2H4:1</reactants>
|
|
<products>CH4:1 C2H3:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0165 -->
|
|
<reaction reversible="yes" id="0165">
|
|
<equation>CH3 + C2H6 [=] C2H5 + CH4</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>6.140000E+03</A>
|
|
<b>1.74</b>
|
|
<E units="cal/mol">10450.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>C2H6:1 CH3:1.0</reactants>
|
|
<products>C2H5:1.0 CH4:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0166 -->
|
|
<reaction reversible="yes" id="0166">
|
|
<equation>HCO + H2O [=] H + CO + H2O</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>1.500000E+15</A>
|
|
<b>-1</b>
|
|
<E units="cal/mol">17000.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>H2O:1 HCO:1.0</reactants>
|
|
<products>H:1.0 H2O:1 CO:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0167 -->
|
|
<reaction reversible="yes" type="threeBody" id="0167">
|
|
<equation>HCO + M [=] H + CO + M</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>1.870000E+14</A>
|
|
<b>-1</b>
|
|
<E units="cal/mol">17000.000000</E>
|
|
</Arrhenius>
|
|
<efficiencies default="1.0">C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:0 </efficiencies>
|
|
</rateCoeff>
|
|
<reactants>HCO:1.0</reactants>
|
|
<products>H:1.0 CO:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0168 -->
|
|
<reaction reversible="yes" id="0168">
|
|
<equation>HCO + O2 [=] HO2 + CO</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>1.345000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">400.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>HCO:1.0 O2:1</reactants>
|
|
<products>CO:1 HO2:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0169 -->
|
|
<reaction reversible="yes" id="0169">
|
|
<equation>CH2OH + O2 [=] HO2 + CH2O</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>1.800000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">900.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CH2OH:1.0 O2:1</reactants>
|
|
<products>CH2O:1 HO2:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0170 -->
|
|
<reaction reversible="yes" id="0170">
|
|
<equation>CH3O + O2 [=] HO2 + CH2O</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>4.280000E-16</A>
|
|
<b>7.5999999999999996</b>
|
|
<E units="cal/mol">-3530.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CH3O:1.0 O2:1</reactants>
|
|
<products>CH2O:1 HO2:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0171 -->
|
|
<reaction reversible="yes" id="0171">
|
|
<equation>C2H + O2 [=] HCO + CO</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>1.000000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">-755.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>C2H:1.0 O2:1</reactants>
|
|
<products>CO:1 HCO:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0172 -->
|
|
<reaction reversible="yes" id="0172">
|
|
<equation>C2H + H2 [=] H + C2H2</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>5.680000E+07</A>
|
|
<b>0.90000000000000002</b>
|
|
<E units="cal/mol">1993.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>H2:1 C2H:1.0</reactants>
|
|
<products>H:1.0 C2H2:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0173 -->
|
|
<reaction reversible="yes" id="0173">
|
|
<equation>C2H3 + O2 [=] HCO + CH2O</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>4.580000E+13</A>
|
|
<b>-1.3899999999999999</b>
|
|
<E units="cal/mol">1015.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>C2H3:1.0 O2:1</reactants>
|
|
<products>CH2O:1 HCO:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0174 -->
|
|
<reaction reversible="yes" type="falloff" id="0174">
|
|
<equation>C2H4 (+ M) [=] H2 + C2H2 (+ M)</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>8.000000E+12</A>
|
|
<b>0.44</b>
|
|
<E units="cal/mol">86770.000000</E>
|
|
</Arrhenius>
|
|
<Arrhenius name="k0">
|
|
<A>1.580000E+48</A>
|
|
<b>-9.3000000000000007</b>
|
|
<E units="cal/mol">97800.000000</E>
|
|
</Arrhenius>
|
|
<efficiencies default="1.0">AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 </efficiencies>
|
|
<falloff type="Troe">0.7345 180 1035 5417 </falloff>
|
|
</rateCoeff>
|
|
<reactants>C2H4:1.0</reactants>
|
|
<products>H2:1.0 C2H2:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0175 -->
|
|
<reaction reversible="yes" id="0175">
|
|
<equation>C2H5 + O2 [=] HO2 + C2H4</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>8.400000E+08</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">3875.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>C2H5:1.0 O2:1</reactants>
|
|
<products>C2H4:1 HO2:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0176 -->
|
|
<reaction reversible="yes" id="0176">
|
|
<equation>HCCO + O2 [=] OH + 2 CO</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>3.200000E+09</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">854.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>HCCO:1.0 O2:1</reactants>
|
|
<products>CO:2.0 OH:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0177 -->
|
|
<reaction reversible="yes" id="0177">
|
|
<equation>2 HCCO [=] 2 CO + C2H2</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>1.000000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>HCCO:2.0</reactants>
|
|
<products>CO:2.0 C2H2:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0178 -->
|
|
<reaction reversible="yes" id="0178">
|
|
<equation>N + NO [=] N2 + O</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>2.700000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">355.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>NO:1 N:1.0</reactants>
|
|
<products>N2:1.0 O:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0179 -->
|
|
<reaction reversible="yes" id="0179">
|
|
<equation>N + O2 [=] NO + O</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>9.000000E+06</A>
|
|
<b>1</b>
|
|
<E units="cal/mol">6500.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>O2:1 N:1.0</reactants>
|
|
<products>O:1 NO:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0180 -->
|
|
<reaction reversible="yes" id="0180">
|
|
<equation>N + OH [=] NO + H</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>3.360000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">385.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>OH:1 N:1.0</reactants>
|
|
<products>H:1 NO:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0181 -->
|
|
<reaction reversible="yes" id="0181">
|
|
<equation>N2O + O [=] N2 + O2</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>1.400000E+09</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">10810.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>N2O:1.0 O:1</reactants>
|
|
<products>N2:1.0 O2:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0182 -->
|
|
<reaction reversible="yes" id="0182">
|
|
<equation>N2O + O [=] 2 NO</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>2.900000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">23150.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>N2O:1.0 O:1</reactants>
|
|
<products>NO:2.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0183 -->
|
|
<reaction reversible="yes" id="0183">
|
|
<equation>N2O + H [=] N2 + OH</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>3.870000E+11</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">18880.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>H:1 N2O:1.0</reactants>
|
|
<products>N2:1.0 OH:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0184 -->
|
|
<reaction reversible="yes" id="0184">
|
|
<equation>N2O + OH [=] N2 + HO2</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>2.000000E+09</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">21060.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>N2O:1.0 OH:1</reactants>
|
|
<products>N2:1.0 HO2:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0185 -->
|
|
<reaction reversible="yes" type="falloff" id="0185">
|
|
<equation>N2O (+ M) [=] N2 + O (+ M)</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>7.910000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">56020.000000</E>
|
|
</Arrhenius>
|
|
<Arrhenius name="k0">
|
|
<A>6.370000E+11</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">56640.000000</E>
|
|
</Arrhenius>
|
|
<efficiencies default="1.0">AR:0.625 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 </efficiencies>
|
|
<falloff type="Lindemann"/>
|
|
</rateCoeff>
|
|
<reactants>N2O:1.0</reactants>
|
|
<products>N2:1.0 O:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0186 -->
|
|
<reaction reversible="yes" id="0186">
|
|
<equation>HO2 + NO [=] NO2 + OH</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>2.110000E+09</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">-480.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>HO2:1.0 NO:1</reactants>
|
|
<products>NO2:1.0 OH:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0187 -->
|
|
<reaction reversible="yes" type="threeBody" id="0187">
|
|
<equation>NO + O + M [=] NO2 + M</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>1.060000E+14</A>
|
|
<b>-1.4099999999999999</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
<efficiencies default="1.0">AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 </efficiencies>
|
|
</rateCoeff>
|
|
<reactants>O:1 NO:1.0</reactants>
|
|
<products>NO2:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0188 -->
|
|
<reaction reversible="yes" id="0188">
|
|
<equation>NO2 + O [=] NO + O2</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>3.900000E+09</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">-240.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>O:1 NO2:1.0</reactants>
|
|
<products>O2:1 NO:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0189 -->
|
|
<reaction reversible="yes" id="0189">
|
|
<equation>NO2 + H [=] NO + OH</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>1.320000E+11</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">360.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>H:1 NO2:1.0</reactants>
|
|
<products>OH:1 NO:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0190 -->
|
|
<reaction reversible="yes" id="0190">
|
|
<equation>NH + O [=] NO + H</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>4.000000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>NH:1.0 O:1</reactants>
|
|
<products>H:1 NO:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0191 -->
|
|
<reaction reversible="yes" id="0191">
|
|
<equation>NH + H [=] N + H2</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>3.200000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">330.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>NH:1.0 H:1</reactants>
|
|
<products>H2:1 N:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0192 -->
|
|
<reaction reversible="yes" id="0192">
|
|
<equation>NH + OH [=] HNO + H</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>2.000000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>NH:1.0 OH:1</reactants>
|
|
<products>H:1 HNO:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0193 -->
|
|
<reaction reversible="yes" id="0193">
|
|
<equation>NH + OH [=] N + H2O</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>2.000000E+06</A>
|
|
<b>1.2</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>NH:1.0 OH:1</reactants>
|
|
<products>H2O:1 N:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0194 -->
|
|
<reaction reversible="yes" id="0194">
|
|
<equation>NH + O2 [=] HNO + O</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>4.610000E+02</A>
|
|
<b>2</b>
|
|
<E units="cal/mol">6500.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>NH:1.0 O2:1</reactants>
|
|
<products>O:1 HNO:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0195 -->
|
|
<reaction reversible="yes" id="0195">
|
|
<equation>NH + O2 [=] NO + OH</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>1.280000E+03</A>
|
|
<b>1.5</b>
|
|
<E units="cal/mol">100.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>NH:1.0 O2:1</reactants>
|
|
<products>OH:1 NO:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0196 -->
|
|
<reaction reversible="yes" id="0196">
|
|
<equation>NH + N [=] N2 + H</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>1.500000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>NH:1.0 N:1</reactants>
|
|
<products>H:1 N2:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0197 -->
|
|
<reaction reversible="yes" id="0197">
|
|
<equation>NH + H2O [=] HNO + H2</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>2.000000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">13850.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>NH:1.0 H2O:1</reactants>
|
|
<products>H2:1 HNO:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0198 -->
|
|
<reaction reversible="yes" id="0198">
|
|
<equation>NH + NO [=] N2 + OH</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>2.160000E+10</A>
|
|
<b>-0.23000000000000001</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>NH:1.0 NO:1</reactants>
|
|
<products>N2:1.0 OH:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0199 -->
|
|
<reaction reversible="yes" id="0199">
|
|
<equation>NH + NO [=] N2O + H</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>3.650000E+11</A>
|
|
<b>-0.45000000000000001</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>NH:1.0 NO:1</reactants>
|
|
<products>H:1 N2O:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0200 -->
|
|
<reaction reversible="yes" id="0200">
|
|
<equation>NH2 + O [=] OH + NH</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>3.000000E+09</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>O:1 NH2:1.0</reactants>
|
|
<products>NH:1 OH:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0201 -->
|
|
<reaction reversible="yes" id="0201">
|
|
<equation>NH2 + O [=] H + HNO</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>3.900000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>O:1 NH2:1.0</reactants>
|
|
<products>H:1.0 HNO:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0202 -->
|
|
<reaction reversible="yes" id="0202">
|
|
<equation>NH2 + H [=] NH + H2</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>4.000000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">3650.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>H:1 NH2:1.0</reactants>
|
|
<products>NH:1.0 H2:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0203 -->
|
|
<reaction reversible="yes" id="0203">
|
|
<equation>NH2 + OH [=] NH + H2O</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>9.000000E+04</A>
|
|
<b>1.5</b>
|
|
<E units="cal/mol">-460.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>OH:1 NH2:1.0</reactants>
|
|
<products>NH:1.0 H2O:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0204 -->
|
|
<reaction reversible="yes" id="0204">
|
|
<equation>NNH [=] N2 + H</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>3.300000E+08</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>NNH:1.0</reactants>
|
|
<products>H:1 N2:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0205 -->
|
|
<reaction reversible="yes" type="threeBody" id="0205">
|
|
<equation>NNH + M [=] N2 + H + M</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>1.300000E+11</A>
|
|
<b>-0.11</b>
|
|
<E units="cal/mol">4980.000000</E>
|
|
</Arrhenius>
|
|
<efficiencies default="1.0">AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 </efficiencies>
|
|
</rateCoeff>
|
|
<reactants>NNH:1.0</reactants>
|
|
<products>H:1 N2:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0206 -->
|
|
<reaction reversible="yes" id="0206">
|
|
<equation>NNH + O2 [=] HO2 + N2</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>5.000000E+09</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>O2:1 NNH:1.0</reactants>
|
|
<products>N2:1 HO2:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0207 -->
|
|
<reaction reversible="yes" id="0207">
|
|
<equation>NNH + O [=] OH + N2</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>2.500000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>O:1 NNH:1.0</reactants>
|
|
<products>N2:1 OH:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0208 -->
|
|
<reaction reversible="yes" id="0208">
|
|
<equation>NNH + O [=] NH + NO</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>7.000000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>O:1 NNH:1.0</reactants>
|
|
<products>NH:1.0 NO:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0209 -->
|
|
<reaction reversible="yes" id="0209">
|
|
<equation>NNH + H [=] H2 + N2</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>5.000000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>H:1 NNH:1.0</reactants>
|
|
<products>H2:1.0 N2:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0210 -->
|
|
<reaction reversible="yes" id="0210">
|
|
<equation>NNH + OH [=] H2O + N2</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>2.000000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>OH:1 NNH:1.0</reactants>
|
|
<products>H2O:1.0 N2:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0211 -->
|
|
<reaction reversible="yes" id="0211">
|
|
<equation>NNH + CH3 [=] CH4 + N2</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>2.500000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CH3:1 NNH:1.0</reactants>
|
|
<products>N2:1 CH4:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0212 -->
|
|
<reaction reversible="yes" type="threeBody" id="0212">
|
|
<equation>H + NO + M [=] HNO + M</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>4.480000E+13</A>
|
|
<b>-1.3200000000000001</b>
|
|
<E units="cal/mol">740.000000</E>
|
|
</Arrhenius>
|
|
<efficiencies default="1.0">AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 </efficiencies>
|
|
</rateCoeff>
|
|
<reactants>H:1.0 NO:1</reactants>
|
|
<products>HNO:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0213 -->
|
|
<reaction reversible="yes" id="0213">
|
|
<equation>HNO + O [=] NO + OH</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>2.500000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>O:1 HNO:1.0</reactants>
|
|
<products>OH:1 NO:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0214 -->
|
|
<reaction reversible="yes" id="0214">
|
|
<equation>HNO + H [=] H2 + NO</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>9.000000E+08</A>
|
|
<b>0.71999999999999997</b>
|
|
<E units="cal/mol">660.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>H:1 HNO:1.0</reactants>
|
|
<products>H2:1.0 NO:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0215 -->
|
|
<reaction reversible="yes" id="0215">
|
|
<equation>HNO + OH [=] NO + H2O</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>1.300000E+04</A>
|
|
<b>1.8999999999999999</b>
|
|
<E units="cal/mol">-950.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>HNO:1.0 OH:1</reactants>
|
|
<products>H2O:1 NO:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0216 -->
|
|
<reaction reversible="yes" id="0216">
|
|
<equation>HNO + O2 [=] HO2 + NO</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>1.000000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">13000.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>O2:1 HNO:1.0</reactants>
|
|
<products>HO2:1.0 NO:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0217 -->
|
|
<reaction reversible="yes" id="0217">
|
|
<equation>CN + O [=] CO + N</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>7.700000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CN:1.0 O:1</reactants>
|
|
<products>CO:1.0 N:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0218 -->
|
|
<reaction reversible="yes" id="0218">
|
|
<equation>CN + OH [=] NCO + H</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>4.000000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CN:1.0 OH:1</reactants>
|
|
<products>H:1 NCO:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0219 -->
|
|
<reaction reversible="yes" id="0219">
|
|
<equation>CN + H2O [=] HCN + OH</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>8.000000E+09</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">7460.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>H2O:1 CN:1.0</reactants>
|
|
<products>HCN:1.0 OH:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0220 -->
|
|
<reaction reversible="yes" id="0220">
|
|
<equation>CN + O2 [=] NCO + O</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>6.140000E+09</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">-440.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CN:1.0 O2:1</reactants>
|
|
<products>O:1 NCO:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0221 -->
|
|
<reaction reversible="yes" id="0221">
|
|
<equation>CN + H2 [=] HCN + H</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>2.950000E+02</A>
|
|
<b>2.4500000000000002</b>
|
|
<E units="cal/mol">2240.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>H2:1 CN:1.0</reactants>
|
|
<products>H:1 HCN:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0222 -->
|
|
<reaction reversible="yes" id="0222">
|
|
<equation>NCO + O [=] NO + CO</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>2.350000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>O:1 NCO:1.0</reactants>
|
|
<products>CO:1 NO:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0223 -->
|
|
<reaction reversible="yes" id="0223">
|
|
<equation>NCO + H [=] NH + CO</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>5.400000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>H:1 NCO:1.0</reactants>
|
|
<products>NH:1.0 CO:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0224 -->
|
|
<reaction reversible="yes" id="0224">
|
|
<equation>NCO + OH [=] NO + H + CO</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>2.500000E+09</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>OH:1 NCO:1.0</reactants>
|
|
<products>H:1 CO:1 NO:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0225 -->
|
|
<reaction reversible="yes" id="0225">
|
|
<equation>NCO + N [=] N2 + CO</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>2.000000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>N:1 NCO:1.0</reactants>
|
|
<products>N2:1.0 CO:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0226 -->
|
|
<reaction reversible="yes" id="0226">
|
|
<equation>NCO + O2 [=] NO + CO2</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>2.000000E+09</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">20000.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>O2:1 NCO:1.0</reactants>
|
|
<products>CO2:1 NO:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0227 -->
|
|
<reaction reversible="yes" type="threeBody" id="0227">
|
|
<equation>NCO + M [=] N + CO + M</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>3.100000E+11</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">54050.000000</E>
|
|
</Arrhenius>
|
|
<efficiencies default="1.0">AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 </efficiencies>
|
|
</rateCoeff>
|
|
<reactants>NCO:1.0</reactants>
|
|
<products>CO:1 N:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0228 -->
|
|
<reaction reversible="yes" id="0228">
|
|
<equation>NCO + NO [=] N2O + CO</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>1.900000E+14</A>
|
|
<b>-1.52</b>
|
|
<E units="cal/mol">740.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>NO:1 NCO:1.0</reactants>
|
|
<products>CO:1 N2O:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0229 -->
|
|
<reaction reversible="yes" id="0229">
|
|
<equation>NCO + NO [=] N2 + CO2</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>3.800000E+15</A>
|
|
<b>-2</b>
|
|
<E units="cal/mol">800.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>NO:1 NCO:1.0</reactants>
|
|
<products>N2:1.0 CO2:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0230 -->
|
|
<reaction reversible="yes" type="threeBody" id="0230">
|
|
<equation>HCN + M [=] H + CN + M</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>1.040000E+26</A>
|
|
<b>-3.2999999999999998</b>
|
|
<E units="cal/mol">126600.000000</E>
|
|
</Arrhenius>
|
|
<efficiencies default="1.0">AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 </efficiencies>
|
|
</rateCoeff>
|
|
<reactants>HCN:1.0</reactants>
|
|
<products>H:1.0 CN:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0231 -->
|
|
<reaction reversible="yes" id="0231">
|
|
<equation>HCN + O [=] NCO + H</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>2.030000E+01</A>
|
|
<b>2.6400000000000001</b>
|
|
<E units="cal/mol">4980.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>HCN:1.0 O:1</reactants>
|
|
<products>H:1 NCO:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0232 -->
|
|
<reaction reversible="yes" id="0232">
|
|
<equation>HCN + O [=] NH + CO</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>5.070000E+00</A>
|
|
<b>2.6400000000000001</b>
|
|
<E units="cal/mol">4980.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>HCN:1.0 O:1</reactants>
|
|
<products>NH:1.0 CO:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0233 -->
|
|
<reaction reversible="yes" id="0233">
|
|
<equation>HCN + O [=] CN + OH</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>3.910000E+06</A>
|
|
<b>1.5800000000000001</b>
|
|
<E units="cal/mol">26600.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>HCN:1.0 O:1</reactants>
|
|
<products>CN:1.0 OH:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0234 -->
|
|
<reaction reversible="yes" id="0234">
|
|
<equation>HCN + OH [=] HOCN + H</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>1.100000E+03</A>
|
|
<b>2.0299999999999998</b>
|
|
<E units="cal/mol">13370.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>HCN:1.0 OH:1</reactants>
|
|
<products>HOCN:1.0 H:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0235 -->
|
|
<reaction reversible="yes" id="0235">
|
|
<equation>HCN + OH [=] HNCO + H</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>4.400000E+00</A>
|
|
<b>2.2599999999999998</b>
|
|
<E units="cal/mol">6400.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>HCN:1.0 OH:1</reactants>
|
|
<products>HNCO:1.0 H:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0236 -->
|
|
<reaction reversible="yes" id="0236">
|
|
<equation>HCN + OH [=] NH2 + CO</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>1.600000E-01</A>
|
|
<b>2.5600000000000001</b>
|
|
<E units="cal/mol">9000.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>HCN:1.0 OH:1</reactants>
|
|
<products>CO:1 NH2:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0237 -->
|
|
<reaction reversible="yes" type="falloff" id="0237">
|
|
<equation>H + HCN (+ M) [=] H2CN (+ M)</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>3.300000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
<Arrhenius name="k0">
|
|
<A>1.400000E+20</A>
|
|
<b>-3.3999999999999999</b>
|
|
<E units="cal/mol">1900.000000</E>
|
|
</Arrhenius>
|
|
<efficiencies default="1.0">AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 </efficiencies>
|
|
<falloff type="Lindemann"/>
|
|
</rateCoeff>
|
|
<reactants>H:1.0 HCN:1</reactants>
|
|
<products>H2CN:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0238 -->
|
|
<reaction reversible="yes" id="0238">
|
|
<equation>H2CN + N [=] N2 + CH2</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>6.000000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">400.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>H2CN:1.0 N:1</reactants>
|
|
<products>N2:1.0 CH2:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0239 -->
|
|
<reaction reversible="yes" id="0239">
|
|
<equation>C + N2 [=] CN + N</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>6.300000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">46020.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>C:1.0 N2:1</reactants>
|
|
<products>CN:1.0 N:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0240 -->
|
|
<reaction reversible="yes" id="0240">
|
|
<equation>CH + N2 [=] HCN + N</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>3.120000E+06</A>
|
|
<b>0.88</b>
|
|
<E units="cal/mol">20130.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>N2:1 CH:1.0</reactants>
|
|
<products>HCN:1.0 N:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0241 -->
|
|
<reaction reversible="yes" type="falloff" id="0241">
|
|
<equation>CH + N2 (+ M) [=] HCNN (+ M)</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>3.100000E+09</A>
|
|
<b>0.14999999999999999</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
<Arrhenius name="k0">
|
|
<A>1.300000E+19</A>
|
|
<b>-3.1600000000000001</b>
|
|
<E units="cal/mol">740.000000</E>
|
|
</Arrhenius>
|
|
<efficiencies default="1.0">AR:1 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 </efficiencies>
|
|
<falloff type="Troe">0.667 235 2117 4536 </falloff>
|
|
</rateCoeff>
|
|
<reactants>N2:1 CH:1.0</reactants>
|
|
<products>HCNN:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0242 -->
|
|
<reaction reversible="yes" id="0242">
|
|
<equation>CH2 + N2 [=] HCN + NH</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>1.000000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">74000.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CH2:1.0 N2:1</reactants>
|
|
<products>NH:1 HCN:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0243 -->
|
|
<reaction reversible="yes" id="0243">
|
|
<equation>CH2(S) + N2 [=] NH + HCN</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>1.000000E+08</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">65000.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CH2(S):1.0 N2:1</reactants>
|
|
<products>NH:1.0 HCN:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0244 -->
|
|
<reaction reversible="yes" id="0244">
|
|
<equation>C + NO [=] CN + O</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>1.900000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>C:1.0 NO:1</reactants>
|
|
<products>CN:1.0 O:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0245 -->
|
|
<reaction reversible="yes" id="0245">
|
|
<equation>C + NO [=] CO + N</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>2.900000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>C:1.0 NO:1</reactants>
|
|
<products>CO:1.0 N:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0246 -->
|
|
<reaction reversible="yes" id="0246">
|
|
<equation>CH + NO [=] HCN + O</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>4.100000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CH:1.0 NO:1</reactants>
|
|
<products>HCN:1.0 O:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0247 -->
|
|
<reaction reversible="yes" id="0247">
|
|
<equation>CH + NO [=] H + NCO</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>1.620000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CH:1.0 NO:1</reactants>
|
|
<products>H:1.0 NCO:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0248 -->
|
|
<reaction reversible="yes" id="0248">
|
|
<equation>CH + NO [=] N + HCO</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>2.460000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CH:1.0 NO:1</reactants>
|
|
<products>HCO:1 N:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0249 -->
|
|
<reaction reversible="yes" id="0249">
|
|
<equation>CH2 + NO [=] H + HNCO</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>3.100000E+14</A>
|
|
<b>-1.3799999999999999</b>
|
|
<E units="cal/mol">1270.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CH2:1.0 NO:1</reactants>
|
|
<products>HNCO:1 H:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0250 -->
|
|
<reaction reversible="yes" id="0250">
|
|
<equation>CH2 + NO [=] OH + HCN</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>2.900000E+11</A>
|
|
<b>-0.68999999999999995</b>
|
|
<E units="cal/mol">760.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CH2:1.0 NO:1</reactants>
|
|
<products>HCN:1 OH:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0251 -->
|
|
<reaction reversible="yes" id="0251">
|
|
<equation>CH2 + NO [=] H + HCNO</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>3.800000E+10</A>
|
|
<b>-0.35999999999999999</b>
|
|
<E units="cal/mol">580.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CH2:1.0 NO:1</reactants>
|
|
<products>H:1.0 HCNO:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0252 -->
|
|
<reaction reversible="yes" id="0252">
|
|
<equation>CH2(S) + NO [=] H + HNCO</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>3.100000E+14</A>
|
|
<b>-1.3799999999999999</b>
|
|
<E units="cal/mol">1270.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CH2(S):1.0 NO:1</reactants>
|
|
<products>HNCO:1 H:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0253 -->
|
|
<reaction reversible="yes" id="0253">
|
|
<equation>CH2(S) + NO [=] OH + HCN</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>2.900000E+11</A>
|
|
<b>-0.68999999999999995</b>
|
|
<E units="cal/mol">760.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CH2(S):1.0 NO:1</reactants>
|
|
<products>HCN:1 OH:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0254 -->
|
|
<reaction reversible="yes" id="0254">
|
|
<equation>CH2(S) + NO [=] H + HCNO</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>3.800000E+10</A>
|
|
<b>-0.35999999999999999</b>
|
|
<E units="cal/mol">580.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CH2(S):1.0 NO:1</reactants>
|
|
<products>H:1.0 HCNO:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0255 -->
|
|
<reaction reversible="yes" id="0255">
|
|
<equation>CH3 + NO [=] HCN + H2O</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>9.600000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">28800.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CH3:1.0 NO:1</reactants>
|
|
<products>H2O:1 HCN:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0256 -->
|
|
<reaction reversible="yes" id="0256">
|
|
<equation>CH3 + NO [=] H2CN + OH</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>1.000000E+09</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">21750.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CH3:1.0 NO:1</reactants>
|
|
<products>H2CN:1.0 OH:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0257 -->
|
|
<reaction reversible="yes" id="0257">
|
|
<equation>HCNN + O [=] CO + H + N2</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>2.200000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>O:1 HCNN:1.0</reactants>
|
|
<products>H:1 N2:1 CO:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0258 -->
|
|
<reaction reversible="yes" id="0258">
|
|
<equation>HCNN + O [=] HCN + NO</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>2.000000E+09</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>O:1 HCNN:1.0</reactants>
|
|
<products>HCN:1.0 NO:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0259 -->
|
|
<reaction reversible="yes" id="0259">
|
|
<equation>HCNN + O2 [=] O + HCO + N2</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>1.200000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>O2:1 HCNN:1.0</reactants>
|
|
<products>N2:1 HCO:1 O:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0260 -->
|
|
<reaction reversible="yes" id="0260">
|
|
<equation>HCNN + OH [=] H + HCO + N2</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>1.200000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>OH:1 HCNN:1.0</reactants>
|
|
<products>H:1.0 N2:1 HCO:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0261 -->
|
|
<reaction reversible="yes" id="0261">
|
|
<equation>HCNN + H [=] CH2 + N2</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>1.000000E+11</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>H:1 HCNN:1.0</reactants>
|
|
<products>CH2:1.0 N2:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0262 -->
|
|
<reaction reversible="yes" id="0262">
|
|
<equation>HNCO + O [=] NH + CO2</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>9.800000E+04</A>
|
|
<b>1.4099999999999999</b>
|
|
<E units="cal/mol">8500.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>HNCO:1.0 O:1</reactants>
|
|
<products>NH:1.0 CO2:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0263 -->
|
|
<reaction reversible="yes" id="0263">
|
|
<equation>HNCO + O [=] HNO + CO</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>1.500000E+05</A>
|
|
<b>1.5700000000000001</b>
|
|
<E units="cal/mol">44000.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>HNCO:1.0 O:1</reactants>
|
|
<products>CO:1 HNO:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0264 -->
|
|
<reaction reversible="yes" id="0264">
|
|
<equation>HNCO + O [=] NCO + OH</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>2.200000E+03</A>
|
|
<b>2.1099999999999999</b>
|
|
<E units="cal/mol">11400.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>HNCO:1.0 O:1</reactants>
|
|
<products>OH:1 NCO:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0265 -->
|
|
<reaction reversible="yes" id="0265">
|
|
<equation>HNCO + H [=] NH2 + CO</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>2.250000E+04</A>
|
|
<b>1.7</b>
|
|
<E units="cal/mol">3800.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>HNCO:1.0 H:1</reactants>
|
|
<products>CO:1 NH2:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0266 -->
|
|
<reaction reversible="yes" id="0266">
|
|
<equation>HNCO + H [=] H2 + NCO</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>1.050000E+02</A>
|
|
<b>2.5</b>
|
|
<E units="cal/mol">13300.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>HNCO:1.0 H:1</reactants>
|
|
<products>H2:1.0 NCO:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0267 -->
|
|
<reaction reversible="yes" id="0267">
|
|
<equation>HNCO + OH [=] NCO + H2O</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>3.300000E+04</A>
|
|
<b>1.5</b>
|
|
<E units="cal/mol">3600.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>HNCO:1.0 OH:1</reactants>
|
|
<products>H2O:1 NCO:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0268 -->
|
|
<reaction reversible="yes" id="0268">
|
|
<equation>HNCO + OH [=] NH2 + CO2</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>3.300000E+03</A>
|
|
<b>1.5</b>
|
|
<E units="cal/mol">3600.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>HNCO:1.0 OH:1</reactants>
|
|
<products>CO2:1 NH2:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0269 -->
|
|
<reaction reversible="yes" type="threeBody" id="0269">
|
|
<equation>HNCO + M [=] NH + CO + M</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>1.180000E+13</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">84720.000000</E>
|
|
</Arrhenius>
|
|
<efficiencies default="1.0">AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 </efficiencies>
|
|
</rateCoeff>
|
|
<reactants>HNCO:1.0</reactants>
|
|
<products>NH:1.0 CO:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0270 -->
|
|
<reaction reversible="yes" id="0270">
|
|
<equation>HCNO + H [=] H + HNCO</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>2.100000E+12</A>
|
|
<b>-0.68999999999999995</b>
|
|
<E units="cal/mol">2850.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>H:1 HCNO:1.0</reactants>
|
|
<products>HNCO:1 H:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0271 -->
|
|
<reaction reversible="yes" id="0271">
|
|
<equation>HCNO + H [=] OH + HCN</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>2.700000E+08</A>
|
|
<b>0.17999999999999999</b>
|
|
<E units="cal/mol">2120.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>H:1 HCNO:1.0</reactants>
|
|
<products>HCN:1 OH:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0272 -->
|
|
<reaction reversible="yes" id="0272">
|
|
<equation>HCNO + H [=] NH2 + CO</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>1.700000E+11</A>
|
|
<b>-0.75</b>
|
|
<E units="cal/mol">2890.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>H:1 HCNO:1.0</reactants>
|
|
<products>CO:1 NH2:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0273 -->
|
|
<reaction reversible="yes" id="0273">
|
|
<equation>HOCN + H [=] H + HNCO</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>2.000000E+04</A>
|
|
<b>2</b>
|
|
<E units="cal/mol">2000.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>HOCN:1.0 H:1</reactants>
|
|
<products>HNCO:1 H:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0274 -->
|
|
<reaction reversible="yes" id="0274">
|
|
<equation>HCCO + NO [=] HCNO + CO</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>9.000000E+09</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>HCCO:1.0 NO:1</reactants>
|
|
<products>CO:1 HCNO:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0275 -->
|
|
<reaction reversible="yes" id="0275">
|
|
<equation>CH3 + N [=] H2CN + H</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>6.100000E+11</A>
|
|
<b>-0.31</b>
|
|
<E units="cal/mol">290.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CH3:1.0 N:1</reactants>
|
|
<products>H:1 H2CN:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0276 -->
|
|
<reaction reversible="yes" id="0276">
|
|
<equation>CH3 + N [=] HCN + H2</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>3.700000E+09</A>
|
|
<b>0.14999999999999999</b>
|
|
<E units="cal/mol">-90.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CH3:1.0 N:1</reactants>
|
|
<products>H2:1 HCN:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0277 -->
|
|
<reaction reversible="yes" id="0277">
|
|
<equation>NH3 + H [=] NH2 + H2</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>5.400000E+02</A>
|
|
<b>2.3999999999999999</b>
|
|
<E units="cal/mol">9915.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>H:1 NH3:1.0</reactants>
|
|
<products>H2:1 NH2:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0278 -->
|
|
<reaction reversible="yes" id="0278">
|
|
<equation>NH3 + OH [=] NH2 + H2O</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>5.000000E+04</A>
|
|
<b>1.6000000000000001</b>
|
|
<E units="cal/mol">955.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>NH3:1.0 OH:1</reactants>
|
|
<products>H2O:1 NH2:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0279 -->
|
|
<reaction reversible="yes" id="0279">
|
|
<equation>NH3 + O [=] NH2 + OH</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>9.400000E+03</A>
|
|
<b>1.9399999999999999</b>
|
|
<E units="cal/mol">6460.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>O:1 NH3:1.0</reactants>
|
|
<products>OH:1 NH2:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0280 -->
|
|
<reaction reversible="yes" id="0280">
|
|
<equation>NH + CO2 [=] HNO + CO</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>1.000000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">14350.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>NH:1.0 CO2:1</reactants>
|
|
<products>CO:1 HNO:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0281 -->
|
|
<reaction reversible="yes" id="0281">
|
|
<equation>CN + NO2 [=] NCO + NO</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>6.160000E+12</A>
|
|
<b>-0.752</b>
|
|
<E units="cal/mol">345.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CN:1.0 NO2:1</reactants>
|
|
<products>NO:1 NCO:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0282 -->
|
|
<reaction reversible="yes" id="0282">
|
|
<equation>NCO + NO2 [=] N2O + CO2</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>3.250000E+09</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">-705.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>NO2:1 NCO:1.0</reactants>
|
|
<products>CO2:1 N2O:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0283 -->
|
|
<reaction reversible="yes" id="0283">
|
|
<equation>N + CO2 [=] NO + CO</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>3.000000E+09</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">11300.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CO2:1 N:1.0</reactants>
|
|
<products>CO:1 NO:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0284 -->
|
|
<reaction reversible="no" id="0284">
|
|
<equation>O + CH3 =] H + H2 + CO</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>3.370000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CH3:1 O:1.0</reactants>
|
|
<products>H2:1 H:1.0 CO:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0285 -->
|
|
<reaction reversible="yes" id="0285">
|
|
<equation>O + C2H4 [=] H + CH2CHO</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>6.700000E+03</A>
|
|
<b>1.8300000000000001</b>
|
|
<E units="cal/mol">220.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>C2H4:1 O:1.0</reactants>
|
|
<products>H:1.0 CH2CHO:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0286 -->
|
|
<reaction reversible="yes" id="0286">
|
|
<equation>O + C2H5 [=] H + CH3CHO</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>1.096000E+11</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>C2H5:1 O:1.0</reactants>
|
|
<products>H:1.0 CH3CHO:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0287 -->
|
|
<reaction duplicate="yes" reversible="yes" id="0287">
|
|
<equation>OH + HO2 [=] O2 + H2O</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>5.000000E+12</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">17330.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>HO2:1 OH:1.0</reactants>
|
|
<products>H2O:1 O2:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0288 -->
|
|
<reaction reversible="no" id="0288">
|
|
<equation>OH + CH3 =] H2 + CH2O</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>8.000000E+06</A>
|
|
<b>0.5</b>
|
|
<E units="cal/mol">-1755.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CH3:1 OH:1.0</reactants>
|
|
<products>H2:1.0 CH2O:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0289 -->
|
|
<reaction reversible="yes" type="falloff" id="0289">
|
|
<equation>CH + H2 (+ M) [=] CH3 (+ M)</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>1.970000E+09</A>
|
|
<b>0.42999999999999999</b>
|
|
<E units="cal/mol">-370.000000</E>
|
|
</Arrhenius>
|
|
<Arrhenius name="k0">
|
|
<A>4.820000E+19</A>
|
|
<b>-2.7999999999999998</b>
|
|
<E units="cal/mol">590.000000</E>
|
|
</Arrhenius>
|
|
<efficiencies default="1.0">AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 </efficiencies>
|
|
<falloff type="Troe">0.578 122 2535 9365 </falloff>
|
|
</rateCoeff>
|
|
<reactants>H2:1 CH:1.0</reactants>
|
|
<products>CH3:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0290 -->
|
|
<reaction reversible="no" id="0290">
|
|
<equation>CH2 + O2 =] 2 H + CO2</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>5.800000E+09</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">1500.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CH2:1.0 O2:1</reactants>
|
|
<products>H:2.0 CO2:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0291 -->
|
|
<reaction reversible="yes" id="0291">
|
|
<equation>CH2 + O2 [=] O + CH2O</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>2.400000E+09</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">1500.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CH2:1.0 O2:1</reactants>
|
|
<products>CH2O:1 O:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0292 -->
|
|
<reaction reversible="no" id="0292">
|
|
<equation>CH2 + CH2 =] 2 H + C2H2</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>2.000000E+11</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">10989.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CH2:2.0</reactants>
|
|
<products>H:2.0 C2H2:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0293 -->
|
|
<reaction reversible="no" id="0293">
|
|
<equation>CH2(S) + H2O =] H2 + CH2O</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>6.820000E+07</A>
|
|
<b>0.25</b>
|
|
<E units="cal/mol">-935.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CH2(S):1.0 H2O:1</reactants>
|
|
<products>H2:1.0 CH2O:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0294 -->
|
|
<reaction reversible="yes" id="0294">
|
|
<equation>C2H3 + O2 [=] O + CH2CHO</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>3.030000E+08</A>
|
|
<b>0.28999999999999998</b>
|
|
<E units="cal/mol">11.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>C2H3:1.0 O2:1</reactants>
|
|
<products>CH2CHO:1 O:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0295 -->
|
|
<reaction reversible="yes" id="0295">
|
|
<equation>C2H3 + O2 [=] HO2 + C2H2</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>1.337000E+03</A>
|
|
<b>1.6100000000000001</b>
|
|
<E units="cal/mol">-384.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>C2H3:1.0 O2:1</reactants>
|
|
<products>HO2:1.0 C2H2:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0296 -->
|
|
<reaction reversible="yes" id="0296">
|
|
<equation>O + CH3CHO [=] OH + CH2CHO</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>5.840000E+09</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">1808.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CH3CHO:1 O:1.0</reactants>
|
|
<products>CH2CHO:1 OH:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0297 -->
|
|
<reaction reversible="no" id="0297">
|
|
<equation>O + CH3CHO =] OH + CH3 + CO</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>5.840000E+09</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">1808.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CH3CHO:1 O:1.0</reactants>
|
|
<products>CH3:1 CO:1 OH:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0298 -->
|
|
<reaction reversible="no" id="0298">
|
|
<equation>O2 + CH3CHO =] HO2 + CH3 + CO</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>3.010000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">39150.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CH3CHO:1 O2:1.0</reactants>
|
|
<products>CO:1 CH3:1 HO2:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0299 -->
|
|
<reaction reversible="yes" id="0299">
|
|
<equation>H + CH3CHO [=] CH2CHO + H2</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>2.050000E+06</A>
|
|
<b>1.1599999999999999</b>
|
|
<E units="cal/mol">2405.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>H:1.0 CH3CHO:1</reactants>
|
|
<products>H2:1 CH2CHO:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0300 -->
|
|
<reaction reversible="no" id="0300">
|
|
<equation>H + CH3CHO =] CH3 + H2 + CO</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>2.050000E+06</A>
|
|
<b>1.1599999999999999</b>
|
|
<E units="cal/mol">2405.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>H:1.0 CH3CHO:1</reactants>
|
|
<products>H2:1 CH3:1.0 CO:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0301 -->
|
|
<reaction reversible="no" id="0301">
|
|
<equation>OH + CH3CHO =] CH3 + H2O + CO</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>2.343000E+07</A>
|
|
<b>0.72999999999999998</b>
|
|
<E units="cal/mol">-1113.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CH3CHO:1 OH:1.0</reactants>
|
|
<products>H2O:1 CH3:1.0 CO:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0302 -->
|
|
<reaction reversible="no" id="0302">
|
|
<equation>HO2 + CH3CHO =] CH3 + H2O2 + CO</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>3.010000E+09</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">11923.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CH3CHO:1 HO2:1.0</reactants>
|
|
<products>CH3:1.0 CO:1 H2O2:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0303 -->
|
|
<reaction reversible="no" id="0303">
|
|
<equation>CH3 + CH3CHO =] CH3 + CH4 + CO</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>2.720000E+03</A>
|
|
<b>1.77</b>
|
|
<E units="cal/mol">5920.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CH3CHO:1 CH3:1.0</reactants>
|
|
<products>CO:1 CH3:1.0 CH4:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0304 -->
|
|
<reaction reversible="yes" type="falloff" id="0304">
|
|
<equation>H + CH2CO (+ M) [=] CH2CHO (+ M)</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>4.865000E+08</A>
|
|
<b>0.42199999999999999</b>
|
|
<E units="cal/mol">-1755.000000</E>
|
|
</Arrhenius>
|
|
<Arrhenius name="k0">
|
|
<A>1.012000E+36</A>
|
|
<b>-7.6299999999999999</b>
|
|
<E units="cal/mol">3854.000000</E>
|
|
</Arrhenius>
|
|
<efficiencies default="1.0">AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 </efficiencies>
|
|
<falloff type="Troe">0.465 201 1773 5333 </falloff>
|
|
</rateCoeff>
|
|
<reactants>H:1.0 CH2CO:1</reactants>
|
|
<products>CH2CHO:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0305 -->
|
|
<reaction reversible="no" id="0305">
|
|
<equation>O + CH2CHO =] H + CH2 + CO2</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>1.500000E+11</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CH2CHO:1 O:1.0</reactants>
|
|
<products>H:1.0 CH2:1 CO2:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0306 -->
|
|
<reaction reversible="no" id="0306">
|
|
<equation>O2 + CH2CHO =] OH + CO + CH2O</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>1.810000E+07</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CH2CHO:1 O2:1.0</reactants>
|
|
<products>CH2O:1 CO:1 OH:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0307 -->
|
|
<reaction reversible="no" id="0307">
|
|
<equation>O2 + CH2CHO =] OH + 2 HCO</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>2.350000E+07</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CH2CHO:1 O2:1.0</reactants>
|
|
<products>HCO:2.0 OH:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0308 -->
|
|
<reaction reversible="yes" id="0308">
|
|
<equation>H + CH2CHO [=] CH3 + HCO</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>2.200000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>H:1.0 CH2CHO:1</reactants>
|
|
<products>CH3:1.0 HCO:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0309 -->
|
|
<reaction reversible="yes" id="0309">
|
|
<equation>H + CH2CHO [=] CH2CO + H2</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>1.100000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>H:1.0 CH2CHO:1</reactants>
|
|
<products>H2:1 CH2CO:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0310 -->
|
|
<reaction reversible="yes" id="0310">
|
|
<equation>OH + CH2CHO [=] H2O + CH2CO</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>1.200000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CH2CHO:1 OH:1.0</reactants>
|
|
<products>H2O:1.0 CH2CO:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0311 -->
|
|
<reaction reversible="yes" id="0311">
|
|
<equation>OH + CH2CHO [=] HCO + CH2OH</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>3.010000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CH2CHO:1 OH:1.0</reactants>
|
|
<products>CH2OH:1 HCO:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0312 -->
|
|
<reaction reversible="yes" type="falloff" id="0312">
|
|
<equation>CH3 + C2H5 (+ M) [=] C3H8 (+ M)</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>9.430000E+09</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
<Arrhenius name="k0">
|
|
<A>2.710000E+68</A>
|
|
<b>-16.82</b>
|
|
<E units="cal/mol">13065.000000</E>
|
|
</Arrhenius>
|
|
<efficiencies default="1.0">AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 </efficiencies>
|
|
<falloff type="Troe">0.1527 291 2742 7748 </falloff>
|
|
</rateCoeff>
|
|
<reactants>C2H5:1 CH3:1.0</reactants>
|
|
<products>C3H8:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0313 -->
|
|
<reaction reversible="yes" id="0313">
|
|
<equation>O + C3H8 [=] OH + C3H7</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>1.930000E+02</A>
|
|
<b>2.6800000000000002</b>
|
|
<E units="cal/mol">3716.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>C3H8:1 O:1.0</reactants>
|
|
<products>C3H7:1 OH:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0314 -->
|
|
<reaction reversible="yes" id="0314">
|
|
<equation>H + C3H8 [=] C3H7 + H2</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>1.320000E+03</A>
|
|
<b>2.54</b>
|
|
<E units="cal/mol">6756.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>H:1.0 C3H8:1</reactants>
|
|
<products>H2:1 C3H7:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0315 -->
|
|
<reaction reversible="yes" id="0315">
|
|
<equation>OH + C3H8 [=] C3H7 + H2O</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>3.160000E+04</A>
|
|
<b>1.8</b>
|
|
<E units="cal/mol">934.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>C3H8:1 OH:1.0</reactants>
|
|
<products>C3H7:1.0 H2O:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0316 -->
|
|
<reaction reversible="yes" id="0316">
|
|
<equation>C3H7 + H2O2 [=] HO2 + C3H8</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>3.780000E-01</A>
|
|
<b>2.7200000000000002</b>
|
|
<E units="cal/mol">1500.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>C3H7:1.0 H2O2:1</reactants>
|
|
<products>HO2:1.0 C3H8:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0317 -->
|
|
<reaction reversible="yes" id="0317">
|
|
<equation>CH3 + C3H8 [=] C3H7 + CH4</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>9.030000E-04</A>
|
|
<b>3.6499999999999999</b>
|
|
<E units="cal/mol">7154.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>CH3:1.0 C3H8:1</reactants>
|
|
<products>C3H7:1.0 CH4:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0318 -->
|
|
<reaction reversible="yes" type="falloff" id="0318">
|
|
<equation>CH3 + C2H4 (+ M) [=] C3H7 (+ M)</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>2.550000E+03</A>
|
|
<b>1.6000000000000001</b>
|
|
<E units="cal/mol">5700.000000</E>
|
|
</Arrhenius>
|
|
<Arrhenius name="k0">
|
|
<A>3.000000E+57</A>
|
|
<b>-14.6</b>
|
|
<E units="cal/mol">18170.000000</E>
|
|
</Arrhenius>
|
|
<efficiencies default="1.0">AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 </efficiencies>
|
|
<falloff type="Troe">0.1894 277 8748 7891 </falloff>
|
|
</rateCoeff>
|
|
<reactants>CH3:1.0 C2H4:1</reactants>
|
|
<products>C3H7:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0319 -->
|
|
<reaction reversible="yes" id="0319">
|
|
<equation>O + C3H7 [=] C2H5 + CH2O</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>9.640000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>C3H7:1 O:1.0</reactants>
|
|
<products>CH2O:1 C2H5:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0320 -->
|
|
<reaction reversible="yes" type="falloff" id="0320">
|
|
<equation>H + C3H7 (+ M) [=] C3H8 (+ M)</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>3.613000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
<Arrhenius name="k0">
|
|
<A>4.420000E+55</A>
|
|
<b>-13.545</b>
|
|
<E units="cal/mol">11357.000000</E>
|
|
</Arrhenius>
|
|
<efficiencies default="1.0">AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 </efficiencies>
|
|
<falloff type="Troe">0.315 369 3285 6667 </falloff>
|
|
</rateCoeff>
|
|
<reactants>H:1.0 C3H7:1</reactants>
|
|
<products>C3H8:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0321 -->
|
|
<reaction reversible="yes" id="0321">
|
|
<equation>H + C3H7 [=] CH3 + C2H5</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>4.060000E+03</A>
|
|
<b>2.1899999999999999</b>
|
|
<E units="cal/mol">890.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>H:1.0 C3H7:1</reactants>
|
|
<products>C2H5:1 CH3:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0322 -->
|
|
<reaction reversible="yes" id="0322">
|
|
<equation>OH + C3H7 [=] C2H5 + CH2OH</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>2.410000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>C3H7:1 OH:1.0</reactants>
|
|
<products>CH2OH:1 C2H5:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0323 -->
|
|
<reaction reversible="yes" id="0323">
|
|
<equation>HO2 + C3H7 [=] O2 + C3H8</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>2.550000E+07</A>
|
|
<b>0.255</b>
|
|
<E units="cal/mol">-943.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>C3H7:1 HO2:1.0</reactants>
|
|
<products>O2:1.0 C3H8:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0324 -->
|
|
<reaction reversible="no" id="0324">
|
|
<equation>HO2 + C3H7 =] OH + C2H5 + CH2O</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>2.410000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>C3H7:1 HO2:1.0</reactants>
|
|
<products>CH2O:1 C2H5:1 OH:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0325 -->
|
|
<reaction reversible="yes" id="0325">
|
|
<equation>CH3 + C3H7 [=] 2 C2H5</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>1.927000E+10</A>
|
|
<b>-0.32000000000000001</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>C3H7:1 CH3:1.0</reactants>
|
|
<products>C2H5:2.0</products>
|
|
</reaction>
|
|
</reactionData>
|
|
</ctml>
|