mirror of
https://github.com/Cantera/cantera.git
synced 2026-07-31 00:28:21 -05:00
Bryan W. Weber
6046cc48e7
Requires multipel reactionArray nodes, multiple speciesArray nodes, and the option to skip undeclared third body species.
431 lines
17 KiB
XML
431 lines
17 KiB
XML
<?xml version="1.0"?>
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<ctml>
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<validate species="yes" reactions="yes"/>
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<!-- phase gas -->
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<phase id="gas" dim="3">
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<elementArray datasrc="elements.xml">O H C N E</elementArray>
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<speciesArray datasrc="gri30.xml#species_data">
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H O OH HO2 H2O2 C CH
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CH2 CH2(S) CH3 HCO CH2O CH3O</speciesArray>
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<speciesArray datasrc="#species_data">
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H2 O2 H2O CH4 CO CO2 N2
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HCO+ H3O+ E O2-</speciesArray>
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<reactionArray datasrc="gri30.xml#reaction_data">
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<skip species="undeclared" third_bodies="undeclared"/>
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</reactionArray>
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<reactionArray datasrc="#reaction_data">
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<skip species="undeclared" third_bodies="undeclared"/>
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</reactionArray>
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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="GasKinetics"/>
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<transport model="Ion"/>
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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 Tmin="200.0" Tmax="1000.0" P0="100000.0">
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<floatArray size="7" name="coeffs">
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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 Tmin="1000.0" Tmax="3500.0" P0="100000.0">
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<floatArray size="7" name="coeffs">
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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">0.455</polarizability>
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<rotRelax>280.000</rotRelax>
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<dispersion_coefficient units="A5">0.000</dispersion_coefficient>
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<quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
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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 Tmin="200.0" Tmax="1000.0" P0="100000.0">
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<floatArray size="7" name="coeffs">
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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 Tmin="1000.0" Tmax="3500.0" P0="100000.0">
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<floatArray size="7" name="coeffs">
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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">1.131</polarizability>
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<rotRelax>3.800</rotRelax>
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<dispersion_coefficient units="A5">0.000</dispersion_coefficient>
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<quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
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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>
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<thermo>
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<NASA Tmin="200.0" Tmax="1000.0" P0="100000.0">
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<floatArray size="7" name="coeffs">
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4.198640560E+00, -2.036434100E-03, 6.520402110E-06, -5.487970620E-09,
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1.771978170E-12, -3.029372670E+04, -8.490322080E-01</floatArray>
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</NASA>
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<NASA Tmin="1000.0" Tmax="3500.0" P0="100000.0">
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<floatArray size="7" name="coeffs">
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3.033992490E+00, 2.176918040E-03, -1.640725180E-07, -9.704198700E-11,
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1.682009920E-14, -3.000429710E+04, 4.966770100E+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">nonlinear</string>
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<LJ_welldepth units="K">572.400</LJ_welldepth>
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<LJ_diameter units="A">2.600</LJ_diameter>
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<dipoleMoment units="Debye">1.840</dipoleMoment>
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<polarizability units="A3">1.053</polarizability>
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<rotRelax>4.000</rotRelax>
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<dispersion_coefficient units="A5">0.000</dispersion_coefficient>
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<quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
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</transport>
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</species>
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<!-- species CH4 -->
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<species name="CH4">
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<atomArray>C:1 H:4 </atomArray>
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<note>L 8/88</note>
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<thermo>
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<NASA Tmin="200.0" Tmax="1000.0" P0="100000.0">
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<floatArray size="7" name="coeffs">
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5.149876130E+00, -1.367097880E-02, 4.918005990E-05, -4.847430260E-08,
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1.666939560E-11, -1.024664760E+04, -4.641303760E+00</floatArray>
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</NASA>
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<NASA Tmin="1000.0" Tmax="3500.0" P0="100000.0">
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<floatArray size="7" name="coeffs">
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7.485149500E-02, 1.339094670E-02, -5.732858090E-06, 1.222925350E-09,
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-1.018152300E-13, -9.468344590E+03, 1.843731800E+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">nonlinear</string>
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<LJ_welldepth units="K">141.400</LJ_welldepth>
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<LJ_diameter units="A">3.750</LJ_diameter>
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<dipoleMoment units="Debye">0.000</dipoleMoment>
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<polarizability units="A3">2.600</polarizability>
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<rotRelax>13.000</rotRelax>
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<dispersion_coefficient units="A5">0.000</dispersion_coefficient>
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<quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
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</transport>
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</species>
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<!-- species CO -->
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<species name="CO">
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<atomArray>C:1 O:1 </atomArray>
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<note>TPIS79</note>
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<thermo>
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<NASA Tmin="200.0" Tmax="1000.0" P0="100000.0">
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<floatArray size="7" name="coeffs">
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3.579533470E+00, -6.103536800E-04, 1.016814330E-06, 9.070058840E-10,
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-9.044244990E-13, -1.434408600E+04, 3.508409280E+00</floatArray>
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</NASA>
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<NASA Tmin="1000.0" Tmax="3500.0" P0="100000.0">
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<floatArray size="7" name="coeffs">
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2.715185610E+00, 2.062527430E-03, -9.988257710E-07, 2.300530080E-10,
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-2.036477160E-14, -1.415187240E+04, 7.818687720E+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">98.100</LJ_welldepth>
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<LJ_diameter units="A">3.650</LJ_diameter>
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<dipoleMoment units="Debye">0.000</dipoleMoment>
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<polarizability units="A3">1.950</polarizability>
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<rotRelax>1.800</rotRelax>
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<dispersion_coefficient units="A5">0.000</dispersion_coefficient>
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<quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
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</transport>
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</species>
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<!-- species CO2 -->
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<species name="CO2">
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<atomArray>C:1 O:2 </atomArray>
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<note>L 7/88</note>
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<thermo>
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<NASA Tmin="200.0" Tmax="1000.0" P0="100000.0">
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<floatArray size="7" name="coeffs">
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2.356773520E+00, 8.984596770E-03, -7.123562690E-06, 2.459190220E-09,
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-1.436995480E-13, -4.837196970E+04, 9.901052220E+00</floatArray>
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</NASA>
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<NASA Tmin="1000.0" Tmax="3500.0" P0="100000.0">
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<floatArray size="7" name="coeffs">
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3.857460290E+00, 4.414370260E-03, -2.214814040E-06, 5.234901880E-10,
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-4.720841640E-14, -4.875916600E+04, 2.271638060E+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">244.000</LJ_welldepth>
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<LJ_diameter units="A">3.760</LJ_diameter>
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<dipoleMoment units="Debye">0.000</dipoleMoment>
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<polarizability units="A3">2.650</polarizability>
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<rotRelax>2.100</rotRelax>
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<dispersion_coefficient units="A5">0.000</dispersion_coefficient>
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<quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
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</transport>
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</species>
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<!-- species N2 -->
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<species name="N2">
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<atomArray>N:2 </atomArray>
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<note>121286</note>
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<thermo>
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<NASA Tmin="300.0" Tmax="1000.0" P0="100000.0">
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<floatArray size="7" name="coeffs">
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3.298677000E+00, 1.408240400E-03, -3.963222000E-06, 5.641515000E-09,
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-2.444854000E-12, -1.020899900E+03, 3.950372000E+00</floatArray>
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</NASA>
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<NASA Tmin="1000.0" Tmax="5000.0" P0="100000.0">
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<floatArray size="7" name="coeffs">
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2.926640000E+00, 1.487976800E-03, -5.684760000E-07, 1.009703800E-10,
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-6.753351000E-15, -9.227977000E+02, 5.980528000E+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">97.530</LJ_welldepth>
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<LJ_diameter units="A">3.620</LJ_diameter>
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<dipoleMoment units="Debye">0.000</dipoleMoment>
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<polarizability units="A3">1.760</polarizability>
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<rotRelax>4.000</rotRelax>
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<dispersion_coefficient units="A5">2.995</dispersion_coefficient>
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<quadrupole_polarizability units="A5">3.602</quadrupole_polarizability>
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</transport>
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</species>
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<!-- species HCO+ -->
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<species name="HCO+">
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<atomArray>H:1 C:1 O:1 E:-1 </atomArray>
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<note>J12/70</note>
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<charge>1</charge>
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<thermo>
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<NASA Tmin="300.0" Tmax="1000.0" P0="100000.0">
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<floatArray size="7" name="coeffs">
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2.473973600E+00, 8.671559000E-03, -1.003150000E-05, 6.717052700E-09,
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-1.787267400E-12, 9.914660800E+04, 8.175711870E+00</floatArray>
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</NASA>
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<NASA Tmin="1000.0" Tmax="5000.0" P0="100000.0">
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<floatArray size="7" name="coeffs">
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3.741188000E+00, 3.344151700E-03, -1.239712100E-06, 2.118938800E-10,
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-1.370415000E-14, 9.888407800E+04, 2.078613570E+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">498.000</LJ_welldepth>
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<LJ_diameter units="A">3.590</LJ_diameter>
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<dipoleMoment units="Debye">0.000</dipoleMoment>
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<polarizability units="A3">1.356</polarizability>
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<rotRelax>0.000</rotRelax>
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<dispersion_coefficient units="A5">0.416</dispersion_coefficient>
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<quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
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</transport>
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</species>
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<!-- species H3O+ -->
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<species name="H3O+">
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<atomArray>H:3 O:1 E:-1 </atomArray>
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<note>TPIS89</note>
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<charge>1</charge>
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<thermo>
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<NASA Tmin="298.15" Tmax="1000.0" P0="100000.0">
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<floatArray size="7" name="coeffs">
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3.792952700E+00, -9.108540000E-04, 1.163635490E-05, -1.213648870E-08,
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4.261596630E-12, 7.075124010E+04, 1.471568560E+00</floatArray>
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</NASA>
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<NASA Tmin="1000.0" Tmax="6000.0" P0="100000.0">
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<floatArray size="7" name="coeffs">
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2.496477160E+00, 5.728449200E-03, -1.839532810E-06, 2.735774390E-10,
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-1.540939850E-14, 7.097291130E+04, 7.458507790E+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">nonlinear</string>
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<LJ_welldepth units="K">106.200</LJ_welldepth>
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<LJ_diameter units="A">3.150</LJ_diameter>
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<dipoleMoment units="Debye">1.417</dipoleMoment>
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<polarizability units="A3">0.897</polarizability>
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<rotRelax>0.000</rotRelax>
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<dispersion_coefficient units="A5">0.000</dispersion_coefficient>
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<quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
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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>E:1 O:2 </atomArray>
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<note>L4/89</note>
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<charge>-1</charge>
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<thermo>
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<NASA Tmin="298.15" Tmax="1000.0" P0="100000.0">
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<floatArray size="7" name="coeffs">
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3.664425220E+00, -9.287411380E-04, 6.454770820E-06, -7.747033800E-09,
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2.933326620E-12, -6.870769830E+03, 4.351406810E+00</floatArray>
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</NASA>
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<NASA Tmin="1000.0" Tmax="6000.0" P0="100000.0">
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<floatArray size="7" name="coeffs">
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3.956662940E+00, 5.981418230E-04, -2.121339050E-07, 3.632675810E-11,
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-2.249892280E-15, -7.062872290E+03, 2.278710170E+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">136.500</LJ_welldepth>
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<LJ_diameter units="A">3.330</LJ_diameter>
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<dipoleMoment units="Debye">0.000</dipoleMoment>
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<polarizability units="A3">1.424</polarizability>
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<rotRelax>0.000</rotRelax>
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<dispersion_coefficient units="A5">0.000</dispersion_coefficient>
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<quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
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</transport>
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</species>
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<!-- species E -->
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<species name="E">
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<atomArray>E:1 </atomArray>
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<note>gas L10/92</note>
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<charge>-1</charge>
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<thermo>
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<NASA Tmin="200.0" Tmax="1000.0" P0="100000.0">
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<floatArray size="7" name="coeffs">
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2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00,
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0.000000000E+00, -7.453750000E+02, -1.172469020E+01</floatArray>
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</NASA>
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<NASA Tmin="1000.0" Tmax="6000.0" P0="100000.0">
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<floatArray size="7" name="coeffs">
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2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00,
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0.000000000E+00, -7.453750000E+02, -1.172469020E+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">0.667</polarizability>
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<rotRelax>0.000</rotRelax>
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<dispersion_coefficient units="A5">0.000</dispersion_coefficient>
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<quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
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</transport>
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</species>
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</speciesData>
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<reactionData id="reaction_data">
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<!-- reaction 0001 -->
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<reaction id="0001" reversible="no">
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<equation>CH + O =] HCO+ + E</equation>
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<rateCoeff>
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<Arrhenius>
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<A>2.510000E+08</A>
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<b>0.0</b>
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<E units="cal/mol">1700.000000</E>
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</Arrhenius>
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</rateCoeff>
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<reactants>CH:1.0 O:1</reactants>
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<products>HCO+:1.0 E:1</products>
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</reaction>
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<!-- reaction 0002 -->
|
|
<reaction id="0002" reversible="no">
|
|
<equation>HCO+ + H2O =] H3O+ + CO</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>1.510000E+12</A>
|
|
<b>0.0</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>HCO+:1.0 H2O:1</reactants>
|
|
<products>H3O+:1.0 CO:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0003 -->
|
|
<reaction id="0003" reversible="no">
|
|
<equation>H3O+ + E =] H2O + H</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>2.290000E+15</A>
|
|
<b>-0.5</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>H3O+:1.0 E:1</reactants>
|
|
<products>H2O:1.0 H:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0004 -->
|
|
<reaction id="0004" reversible="no">
|
|
<equation>H3O+ + E =] OH + H + H</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>7.950000E+18</A>
|
|
<b>-1.4</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>H3O+:1.0 E:1</reactants>
|
|
<products>OH:1.0 H:2</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0005 -->
|
|
<reaction id="0005" reversible="no">
|
|
<equation>H3O+ + E =] H2 + OH</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>1.250000E+16</A>
|
|
<b>-0.5</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>H3O+:1.0 E:1</reactants>
|
|
<products>H2:1.0 OH:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0006 -->
|
|
<reaction id="0006" reversible="no">
|
|
<equation>H3O+ + E =] O + H2 + H</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>6.000000E+14</A>
|
|
<b>-0.3</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>H3O+:1.0 E:1</reactants>
|
|
<products>O:1.0 H2:1 H:1</products>
|
|
</reaction>
|
|
</reactionData>
|
|
</ctml>
|