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Updated xml files
This commit is contained in:
Harry Moffat
File diff suppressed because it is too large
Load Diff
@@ -1,480 +1,496 @@
|
||||
<?xml version="1.0"?>
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||||
<ctml>
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||||
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||||
<!-- generated from silane.inp by ck2ctml. -->
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||||
<phase id="silane">
|
||||
<state>
|
||||
<temperature units="K">300</temperature>
|
||||
<pressure units="atm">1</pressure>
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||||
<moleFractions>H2:1.0</moleFractions>
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||||
</state>
|
||||
<thermo model="IdealGas"/>
|
||||
<!-- phase silane -->
|
||||
<phase dim="3" id="silane">
|
||||
<elementArray datasrc="elements.xml"> Si H He </elementArray>
|
||||
<speciesArray datasrc="#silane_species_data">
|
||||
<speciesArray datasrc="#species_data">
|
||||
H2 H HE SIH4 SI SIH SIH2 SIH3 H3SISIH SI2H6
|
||||
H2SISIH2 SI3H8 SI2 SI3
|
||||
</speciesArray>
|
||||
<reactionArray datasrc="#silane_rxn_data">
|
||||
<include max="14" min="1" prefix="silane_rxn_"/>
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||||
</reactionArray>
|
||||
H2SISIH2 SI3H8 SI2 SI3 </speciesArray>
|
||||
<reactionArray datasrc="#reaction_data"/>
|
||||
<thermo model="IdealGas"/>
|
||||
<kinetics model="GasKinetics"/>
|
||||
<transport model="None"/>
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||||
</phase>
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||||
|
||||
<!-- species data -->
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||||
<speciesData id="silane_species_data">
|
||||
<!-- species definitions -->
|
||||
<speciesData id="species_data">
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||||
|
||||
<!-- H2 -->
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||||
<species id="silane_s_H2" name="H2">
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||||
<note>TPIS78</note>
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||||
<atomArray> H:2 </atomArray>
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||||
<!-- species H2 -->
|
||||
<species name="H2">
|
||||
<atomArray>H:2 </atomArray>
|
||||
<thermo>
|
||||
<NASA Tmax="3500" Tmid="1000" Tmin="200">
|
||||
<floatArray size="7" title="low">
|
||||
2.344331120E+00, 7.980520750E-03, -1.947815100E-05,
|
||||
2.015720940E-08, -7.376117610E-12, -9.179351730E+02,
|
||||
6.830102380E-01
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||||
</floatArray>
|
||||
<floatArray size="7" title="high">
|
||||
3.337279200E+00, -4.940247310E-05, 4.994567780E-07,
|
||||
-1.795663940E-10, 2.002553760E-14, -9.501589220E+02,
|
||||
-3.205023310E+00
|
||||
</floatArray>
|
||||
<NASA P0="100000.0" Tmax="1000.0" Tmin="200.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
2.344331120E+00, 7.980520750E-03, -1.947815100E-05, 2.015720940E-08,
|
||||
-7.376117610E-12, -9.179351730E+02, 6.830102380E-01,</floatArray>
|
||||
</NASA>
|
||||
<NASA P0="100000.0" Tmax="3500.0" Tmin="1000.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
3.337279200E+00, -4.940247310E-05, 4.994567780E-07, -1.795663940E-10,
|
||||
2.002553760E-14, -9.501589220E+02, -3.205023310E+00,</floatArray>
|
||||
</NASA>
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||||
</thermo>
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||||
</species>
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||||
|
||||
<!-- H -->
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||||
<species id="silane_s_H" name="H">
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||||
<note>L 7/88</note>
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||||
<atomArray> H:1 </atomArray>
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||||
<!-- species H -->
|
||||
<species name="H">
|
||||
<atomArray>H:1 </atomArray>
|
||||
<thermo>
|
||||
<NASA Tmax="3500" Tmid="1000" Tmin="200">
|
||||
<floatArray size="7" title="low">
|
||||
2.500000000E+00, 7.053328190E-13, -1.995919640E-15,
|
||||
2.300816320E-18, -9.277323320E-22, 2.547365990E+04,
|
||||
-4.466828530E-01
|
||||
</floatArray>
|
||||
<floatArray size="7" title="high">
|
||||
2.500000010E+00, -2.308429730E-11, 1.615619480E-14,
|
||||
-4.735152350E-18, 4.981973570E-22, 2.547365990E+04,
|
||||
-4.466829140E-01
|
||||
</floatArray>
|
||||
<NASA P0="100000.0" Tmax="1000.0" Tmin="200.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
2.500000000E+00, 7.053328190E-13, -1.995919640E-15, 2.300816320E-18,
|
||||
-9.277323320E-22, 2.547365990E+04, -4.466828530E-01,</floatArray>
|
||||
</NASA>
|
||||
<NASA P0="100000.0" Tmax="3500.0" Tmin="1000.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
2.500000010E+00, -2.308429730E-11, 1.615619480E-14, -4.735152350E-18,
|
||||
4.981973570E-22, 2.547365990E+04, -4.466829140E-01,</floatArray>
|
||||
</NASA>
|
||||
</thermo>
|
||||
</species>
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||||
|
||||
<!-- HE -->
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||||
<species id="silane_s_HE" name="HE">
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||||
<note>120186</note>
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<atomArray> He:1 </atomArray>
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||||
<!-- species HE -->
|
||||
<species name="HE">
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||||
<atomArray>He:1 </atomArray>
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||||
<thermo>
|
||||
<NASA Tmax="5000" Tmid="1000" Tmin="300">
|
||||
<floatArray size="7" title="low">
|
||||
2.500000000E+00, 0.000000000E+00, 0.000000000E+00,
|
||||
0.000000000E+00, 0.000000000E+00, -7.453750000E+02,
|
||||
9.153488000E-01
|
||||
</floatArray>
|
||||
<floatArray size="7" title="high">
|
||||
2.500000000E+00, 0.000000000E+00, 0.000000000E+00,
|
||||
0.000000000E+00, 0.000000000E+00, -7.453750000E+02,
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||||
9.153489000E-01
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||||
</floatArray>
|
||||
<NASA P0="100000.0" Tmax="1000.0" Tmin="300.0">
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||||
<floatArray name="coeffs" size="7">
|
||||
2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00,
|
||||
0.000000000E+00, -7.453750000E+02, 9.153488000E-01,</floatArray>
|
||||
</NASA>
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||||
<NASA P0="100000.0" Tmax="5000.0" Tmin="1000.0">
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||||
<floatArray name="coeffs" size="7">
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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, 9.153489000E-01,</floatArray>
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||||
</NASA>
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||||
</thermo>
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||||
</species>
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||||
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<!-- SIH4 -->
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||||
<species id="silane_s_SIH4" name="SIH4">
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<note>90784</note>
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||||
<atomArray> Si:1 H:4 </atomArray>
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||||
<!-- species SIH4 -->
|
||||
<species name="SIH4">
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||||
<atomArray>H:4 Si:1 </atomArray>
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||||
<thermo>
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||||
<NASA Tmax="2000" Tmid="1000" Tmin="300">
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||||
<floatArray size="7" title="low">
|
||||
1.451640400E+00, 1.398736300E-02, -4.234563900E-06,
|
||||
-2.360614200E-09, 1.371208900E-12, 3.113410500E+03,
|
||||
1.232185500E+01
|
||||
</floatArray>
|
||||
<floatArray size="7" title="high">
|
||||
7.935938000E-01, 1.767189900E-02, -1.139800900E-05,
|
||||
3.599260400E-09, -4.524157100E-13, 3.198212700E+03,
|
||||
1.524225700E+01
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||||
</floatArray>
|
||||
<NASA P0="100000.0" Tmax="1000.0" Tmin="300.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
1.451640400E+00, 1.398736300E-02, -4.234563900E-06, -2.360614200E-09,
|
||||
1.371208900E-12, 3.113410500E+03, 1.232185500E+01,</floatArray>
|
||||
</NASA>
|
||||
<NASA P0="100000.0" Tmax="2000.0" Tmin="1000.0">
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||||
<floatArray name="coeffs" size="7">
|
||||
7.935938000E-01, 1.767189900E-02, -1.139800900E-05, 3.599260400E-09,
|
||||
-4.524157100E-13, 3.198212700E+03, 1.524225700E+01,</floatArray>
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||||
</NASA>
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||||
</thermo>
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||||
</species>
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||||
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||||
<!-- SI -->
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||||
<species id="silane_s_SI" name="SI">
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||||
<note>J 3/67</note>
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||||
<atomArray> Si:1 </atomArray>
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||||
<!-- species SI -->
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||||
<species name="SI">
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||||
<atomArray>Si:1 </atomArray>
|
||||
<thermo>
|
||||
<NASA Tmax="5000" Tmid="1000" Tmin="300">
|
||||
<floatArray size="7" title="low">
|
||||
3.179353700E+00, -2.764699200E-03, 4.478403800E-06,
|
||||
-3.283317700E-09, 9.121363100E-13, 5.333903200E+04,
|
||||
2.727320400E+00
|
||||
</floatArray>
|
||||
<floatArray size="7" title="high">
|
||||
2.650601400E+00, -3.576385200E-04, 2.959229300E-07,
|
||||
-7.280482900E-11, 5.796332900E-15, 5.343705400E+04,
|
||||
5.220405700E+00
|
||||
</floatArray>
|
||||
<NASA P0="100000.0" Tmax="1000.0" Tmin="300.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
3.179353700E+00, -2.764699200E-03, 4.478403800E-06, -3.283317700E-09,
|
||||
9.121363100E-13, 5.333903200E+04, 2.727320400E+00,</floatArray>
|
||||
</NASA>
|
||||
<NASA P0="100000.0" Tmax="5000.0" Tmin="1000.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
2.650601400E+00, -3.576385200E-04, 2.959229300E-07, -7.280482900E-11,
|
||||
5.796332900E-15, 5.343705400E+04, 5.220405700E+00,</floatArray>
|
||||
</NASA>
|
||||
</thermo>
|
||||
</species>
|
||||
|
||||
<!-- SIH -->
|
||||
<species id="silane_s_SIH" name="SIH">
|
||||
<note>121986</note>
|
||||
<atomArray> Si:1 H:1 </atomArray>
|
||||
<!-- species SIH -->
|
||||
<species name="SIH">
|
||||
<atomArray>H:1 Si:1 </atomArray>
|
||||
<thermo>
|
||||
<NASA Tmax="2000" Tmid="1000" Tmin="300">
|
||||
<floatArray size="7" title="low">
|
||||
3.836010000E+00, -2.702657000E-03, 6.849070000E-06,
|
||||
-5.424184000E-09, 1.472131000E-12, 4.507593000E+04,
|
||||
9.350778000E-01
|
||||
</floatArray>
|
||||
<floatArray size="7" title="high">
|
||||
3.110430000E+00, 1.094946000E-03, 2.898629000E-08,
|
||||
-2.745104000E-10, 7.051799000E-14, 4.516898000E+04,
|
||||
4.193487000E+00
|
||||
</floatArray>
|
||||
<NASA P0="100000.0" Tmax="1000.0" Tmin="300.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
3.836010000E+00, -2.702657000E-03, 6.849070000E-06, -5.424184000E-09,
|
||||
1.472131000E-12, 4.507593000E+04, 9.350778000E-01,</floatArray>
|
||||
</NASA>
|
||||
<NASA P0="100000.0" Tmax="2000.0" Tmin="1000.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
3.110430000E+00, 1.094946000E-03, 2.898629000E-08, -2.745104000E-10,
|
||||
7.051799000E-14, 4.516898000E+04, 4.193487000E+00,</floatArray>
|
||||
</NASA>
|
||||
</thermo>
|
||||
</species>
|
||||
|
||||
<!-- SIH2 -->
|
||||
<species id="silane_s_SIH2" name="SIH2">
|
||||
<note>42489</note>
|
||||
<atomArray> Si:1 H:2 </atomArray>
|
||||
<!-- species SIH2 -->
|
||||
<species name="SIH2">
|
||||
<atomArray>H:2 Si:1 </atomArray>
|
||||
<thermo>
|
||||
<NASA Tmax="3000" Tmid="1000" Tmin="300">
|
||||
<floatArray size="7" title="low">
|
||||
3.475092000E+00, 2.139338000E-03, 7.672306000E-07,
|
||||
5.217668000E-10, -9.898824000E-13, 3.147397000E+04,
|
||||
4.436585000E+00
|
||||
</floatArray>
|
||||
<floatArray size="7" title="high">
|
||||
4.142390000E+00, 2.150191000E-03, -2.190730000E-07,
|
||||
-2.073725000E-10, 4.741018000E-14, 3.110484000E+04,
|
||||
2.930745000E-01
|
||||
</floatArray>
|
||||
<NASA P0="100000.0" Tmax="1000.0" Tmin="300.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
3.475092000E+00, 2.139338000E-03, 7.672306000E-07, 5.217668000E-10,
|
||||
-9.898824000E-13, 3.147397000E+04, 4.436585000E+00,</floatArray>
|
||||
</NASA>
|
||||
<NASA P0="100000.0" Tmax="3000.0" Tmin="1000.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
4.142390000E+00, 2.150191000E-03, -2.190730000E-07, -2.073725000E-10,
|
||||
4.741018000E-14, 3.110484000E+04, 2.930745000E-01,</floatArray>
|
||||
</NASA>
|
||||
</thermo>
|
||||
</species>
|
||||
|
||||
<!-- SIH3 -->
|
||||
<species id="silane_s_SIH3" name="SIH3">
|
||||
<note>42489</note>
|
||||
<atomArray> Si:1 H:3 </atomArray>
|
||||
<!-- species SIH3 -->
|
||||
<species name="SIH3">
|
||||
<atomArray>H:3 Si:1 </atomArray>
|
||||
<thermo>
|
||||
<NASA Tmax="3000" Tmid="1000" Tmin="300">
|
||||
<floatArray size="7" title="low">
|
||||
2.946733000E+00, 6.466764000E-03, 5.991653000E-07,
|
||||
-2.218413000E-09, 3.052670000E-13, 2.270173000E+04,
|
||||
7.347948000E+00
|
||||
</floatArray>
|
||||
<floatArray size="7" title="high">
|
||||
5.015906000E+00, 3.732750000E-03, -3.609053000E-07,
|
||||
-3.729193000E-10, 8.468490000E-14, 2.190233000E+04,
|
||||
-4.291368000E+00
|
||||
</floatArray>
|
||||
<NASA P0="100000.0" Tmax="1000.0" Tmin="300.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
2.946733000E+00, 6.466764000E-03, 5.991653000E-07, -2.218413000E-09,
|
||||
3.052670000E-13, 2.270173000E+04, 7.347948000E+00,</floatArray>
|
||||
</NASA>
|
||||
<NASA P0="100000.0" Tmax="3000.0" Tmin="1000.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
5.015906000E+00, 3.732750000E-03, -3.609053000E-07, -3.729193000E-10,
|
||||
8.468490000E-14, 2.190233000E+04, -4.291368000E+00,</floatArray>
|
||||
</NASA>
|
||||
</thermo>
|
||||
</species>
|
||||
|
||||
<!-- H3SISIH -->
|
||||
<species id="silane_s_H3SISIH" name="H3SISIH">
|
||||
<note>111191</note>
|
||||
<atomArray> H:4 Si:2 </atomArray>
|
||||
<!-- species H3SISIH -->
|
||||
<species name="H3SISIH">
|
||||
<atomArray>H:4 Si:2 </atomArray>
|
||||
<thermo>
|
||||
<NASA Tmax="4000" Tmid="1500" Tmin="300">
|
||||
<floatArray size="7" title="low">
|
||||
3.698707000E+00, 1.870180000E-02, -1.430704000E-05,
|
||||
6.005836000E-09, -1.116293000E-12, 3.590825000E+04,
|
||||
8.825191000E+00
|
||||
</floatArray>
|
||||
<floatArray size="7" title="high">
|
||||
1.127202000E+01, 2.538145000E-03, -2.998472000E-07,
|
||||
-9.465367000E-11, 1.855053000E-14, 3.297169000E+04,
|
||||
-3.264598000E+01
|
||||
</floatArray>
|
||||
<NASA P0="100000.0" Tmax="1500.0" Tmin="300.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
3.698707000E+00, 1.870180000E-02, -1.430704000E-05, 6.005836000E-09,
|
||||
-1.116293000E-12, 3.590825000E+04, 8.825191000E+00,</floatArray>
|
||||
</NASA>
|
||||
<NASA P0="100000.0" Tmax="4000.0" Tmin="1500.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
1.127202000E+01, 2.538145000E-03, -2.998472000E-07, -9.465367000E-11,
|
||||
1.855053000E-14, 3.297169000E+04, -3.264598000E+01,</floatArray>
|
||||
</NASA>
|
||||
</thermo>
|
||||
</species>
|
||||
|
||||
<!-- SI2H6 -->
|
||||
<species id="silane_s_SI2H6" name="SI2H6">
|
||||
<note>90784</note>
|
||||
<atomArray> Si:2 H:6 </atomArray>
|
||||
<!-- species SI2H6 -->
|
||||
<species name="SI2H6">
|
||||
<atomArray>H:6 Si:2 </atomArray>
|
||||
<thermo>
|
||||
<NASA Tmax="2000" Tmid="1000" Tmin="300">
|
||||
<floatArray size="7" title="low">
|
||||
6.734798300E-01, 4.093153100E-02, -4.484125500E-05,
|
||||
2.995223200E-08, -8.901085400E-12, 7.932787500E+03,
|
||||
1.862740300E+01
|
||||
</floatArray>
|
||||
<floatArray size="7" title="high">
|
||||
3.407493600E+00, 2.720647900E-02, -1.771320400E-05,
|
||||
5.639117700E-09, -7.137868200E-13, 7.532184200E+03,
|
||||
6.132175400E+00
|
||||
</floatArray>
|
||||
<NASA P0="100000.0" Tmax="1000.0" Tmin="300.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
6.734798300E-01, 4.093153100E-02, -4.484125500E-05, 2.995223200E-08,
|
||||
-8.901085400E-12, 7.932787500E+03, 1.862740300E+01,</floatArray>
|
||||
</NASA>
|
||||
<NASA P0="100000.0" Tmax="2000.0" Tmin="1000.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
3.407493600E+00, 2.720647900E-02, -1.771320400E-05, 5.639117700E-09,
|
||||
-7.137868200E-13, 7.532184200E+03, 6.132175400E+00,</floatArray>
|
||||
</NASA>
|
||||
</thermo>
|
||||
</species>
|
||||
|
||||
<!-- H2SISIH2 -->
|
||||
<species id="silane_s_H2SISIH2" name="H2SISIH2">
|
||||
<note>42489</note>
|
||||
<atomArray> Si:2 H:4 </atomArray>
|
||||
<!-- species H2SISIH2 -->
|
||||
<species name="H2SISIH2">
|
||||
<atomArray>H:4 Si:2 </atomArray>
|
||||
<thermo>
|
||||
<NASA Tmax="3000" Tmid="1000" Tmin="300">
|
||||
<floatArray size="7" title="low">
|
||||
5.133186000E+00, 1.252855000E-02, -4.620421000E-07,
|
||||
-6.606075000E-09, 2.864345000E-12, 2.956915000E+04,
|
||||
7.605133000E-01
|
||||
</floatArray>
|
||||
<floatArray size="7" title="high">
|
||||
8.986817000E+00, 5.405047000E-03, -5.214022000E-07,
|
||||
-5.313742000E-10, 1.188727000E-13, 2.832748000E+04,
|
||||
-2.004478000E+01
|
||||
</floatArray>
|
||||
<NASA P0="100000.0" Tmax="1000.0" Tmin="300.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
5.133186000E+00, 1.252855000E-02, -4.620421000E-07, -6.606075000E-09,
|
||||
2.864345000E-12, 2.956915000E+04, 7.605133000E-01,</floatArray>
|
||||
</NASA>
|
||||
<NASA P0="100000.0" Tmax="3000.0" Tmin="1000.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
8.986817000E+00, 5.405047000E-03, -5.214022000E-07, -5.313742000E-10,
|
||||
1.188727000E-13, 2.832748000E+04, -2.004478000E+01,</floatArray>
|
||||
</NASA>
|
||||
</thermo>
|
||||
</species>
|
||||
|
||||
<!-- SI3H8 -->
|
||||
<species id="silane_s_SI3H8" name="SI3H8">
|
||||
<note>90784</note>
|
||||
<atomArray> Si:3 H:8 </atomArray>
|
||||
<!-- species SI3H8 -->
|
||||
<species name="SI3H8">
|
||||
<atomArray>H:8 Si:3 </atomArray>
|
||||
<thermo>
|
||||
<NASA Tmax="2000" Tmid="1000" Tmin="300">
|
||||
<floatArray size="7" title="low">
|
||||
7.719684600E-01, 6.344274000E-02, -7.672610900E-05,
|
||||
5.454371500E-08, -1.661172900E-11, 1.207126300E+04,
|
||||
2.153250700E+01
|
||||
</floatArray>
|
||||
<floatArray size="7" title="high">
|
||||
6.093334100E+00, 3.658011200E-02, -2.389236100E-05,
|
||||
7.627193200E-09, -9.676938400E-13, 1.129720500E+04,
|
||||
-2.747565400E+00
|
||||
</floatArray>
|
||||
<NASA P0="100000.0" Tmax="1000.0" Tmin="300.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
7.719684600E-01, 6.344274000E-02, -7.672610900E-05, 5.454371500E-08,
|
||||
-1.661172900E-11, 1.207126300E+04, 2.153250700E+01,</floatArray>
|
||||
</NASA>
|
||||
<NASA P0="100000.0" Tmax="2000.0" Tmin="1000.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
6.093334100E+00, 3.658011200E-02, -2.389236100E-05, 7.627193200E-09,
|
||||
-9.676938400E-13, 1.129720500E+04, -2.747565400E+00,</floatArray>
|
||||
</NASA>
|
||||
</thermo>
|
||||
</species>
|
||||
|
||||
<!-- SI2 -->
|
||||
<species id="silane_s_SI2" name="SI2">
|
||||
<note>90784</note>
|
||||
<atomArray> Si:2 </atomArray>
|
||||
<!-- species SI2 -->
|
||||
<species name="SI2">
|
||||
<atomArray>Si:2 </atomArray>
|
||||
<thermo>
|
||||
<NASA Tmax="2000" Tmid="1000" Tmin="300">
|
||||
<floatArray size="7" title="low">
|
||||
2.967197600E+00, 6.311955800E-03, -1.097079000E-05,
|
||||
8.927868000E-09, -2.787368900E-12, 6.987073800E+04,
|
||||
9.278950300E+00
|
||||
</floatArray>
|
||||
<floatArray size="7" title="high">
|
||||
4.144677900E+00, 6.523467700E-04, -5.010852000E-07,
|
||||
1.806284300E-10, -2.516111100E-14, 6.969470700E+04,
|
||||
3.862736600E+00
|
||||
</floatArray>
|
||||
<NASA P0="100000.0" Tmax="1000.0" Tmin="300.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
2.967197600E+00, 6.311955800E-03, -1.097079000E-05, 8.927868000E-09,
|
||||
-2.787368900E-12, 6.987073800E+04, 9.278950300E+00,</floatArray>
|
||||
</NASA>
|
||||
<NASA P0="100000.0" Tmax="2000.0" Tmin="1000.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
4.144677900E+00, 6.523467700E-04, -5.010852000E-07, 1.806284300E-10,
|
||||
-2.516111100E-14, 6.969470700E+04, 3.862736600E+00,</floatArray>
|
||||
</NASA>
|
||||
</thermo>
|
||||
</species>
|
||||
|
||||
<!-- SI3 -->
|
||||
<species id="silane_s_SI3" name="SI3">
|
||||
<note>J 3/67</note>
|
||||
<atomArray> Si:3 </atomArray>
|
||||
<!-- species SI3 -->
|
||||
<species name="SI3">
|
||||
<atomArray>Si:3 </atomArray>
|
||||
<thermo>
|
||||
<NASA Tmax="5000" Tmid="1000" Tmin="300">
|
||||
<floatArray size="7" title="low">
|
||||
4.597912900E+00, 1.071527400E-02, -1.610042200E-05,
|
||||
1.096920700E-08, -2.783287500E-12, 7.476632400E+04,
|
||||
3.442167100E+00
|
||||
</floatArray>
|
||||
<floatArray size="7" title="high">
|
||||
7.421336000E+00, -1.170994800E-04, 8.982077500E-08,
|
||||
7.193596400E-12, -2.567083700E-15, 7.414669900E+04,
|
||||
-1.036527400E+01
|
||||
</floatArray>
|
||||
<NASA P0="100000.0" Tmax="1000.0" Tmin="300.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
4.597912900E+00, 1.071527400E-02, -1.610042200E-05, 1.096920700E-08,
|
||||
-2.783287500E-12, 7.476632400E+04, 3.442167100E+00,</floatArray>
|
||||
</NASA>
|
||||
<NASA P0="100000.0" Tmax="5000.0" Tmin="1000.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
7.421336000E+00, -1.170994800E-04, 8.982077500E-08, 7.193596400E-12,
|
||||
-2.567083700E-15, 7.414669900E+04, -1.036527400E+01,</floatArray>
|
||||
</NASA>
|
||||
</thermo>
|
||||
</species>
|
||||
</speciesData>
|
||||
<reactionData id="reaction_data">
|
||||
|
||||
<!-- reaction data -->
|
||||
<reactionData id="silane_rxn_data">
|
||||
|
||||
<!-- silane reaction 1 -->
|
||||
<reaction id="silane_rxn_1" reversible="yes">
|
||||
<!-- reaction reaction_0001 -->
|
||||
<reaction id="reaction_0001" reversible="yes">
|
||||
<equation>SIH4 + H [=] SIH3 + H2</equation>
|
||||
<reactants> SIH4:1 H:1 </reactants>
|
||||
<products> SIH3:1 H2:1 </products>
|
||||
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
||||
<Arrhenius order="2">7.8e+14 0 2260</Arrhenius>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A units="cm3/mol/s"> 7.800000E+14</A>
|
||||
<b>0</b>
|
||||
<E units="cal/mol">2260.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>SIH4:1 H:1</reactants>
|
||||
<products>H2:1 SIH3:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- silane reaction 2 -->
|
||||
<reaction id="silane_rxn_2" reversible="yes" type="threeBody">
|
||||
<!-- reaction reaction_0002 -->
|
||||
<reaction id="reaction_0002" reversible="yes" type="threeBody">
|
||||
<equation>SIH4 + M [=] SIH3 + H + M</equation>
|
||||
<reactants> SIH4:1 </reactants>
|
||||
<products> SIH3:1 H:1 </products>
|
||||
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
||||
<Arrhenius order="2">3.91e+15 0 89356</Arrhenius>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A units="cm3/mol/s"> 3.910000E+15</A>
|
||||
<b>0</b>
|
||||
<E units="cal/mol">89356.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>SIH4:1</reactants>
|
||||
<products>H:1 SIH3:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- silane reaction 3 -->
|
||||
<reaction id="silane_rxn_3" reversible="yes">
|
||||
<!-- reaction reaction_0003 -->
|
||||
<reaction id="reaction_0003" reversible="yes">
|
||||
<equation>SIH3 + H [=] SIH2 + H2</equation>
|
||||
<reactants> SIH3:1 H:1 </reactants>
|
||||
<products> SIH2:1 H2:1 </products>
|
||||
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
||||
<Arrhenius order="2">7.8e+14 0 2260</Arrhenius>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A units="cm3/mol/s"> 7.800000E+14</A>
|
||||
<b>0</b>
|
||||
<E units="cal/mol">2260.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>H:1 SIH3:1</reactants>
|
||||
<products>H2:1 SIH2:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- silane reaction 4 -->
|
||||
<reaction id="silane_rxn_4" reversible="yes" type="threeBody">
|
||||
<!-- reaction reaction_0004 -->
|
||||
<reaction id="reaction_0004" reversible="yes" type="threeBody">
|
||||
<equation>SI + SI + M [=] SI2 + M</equation>
|
||||
<reactants> SI:1 SI:1 </reactants>
|
||||
<products> SI2:1 </products>
|
||||
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
||||
<Arrhenius order="3">2.47e+16 0 1178</Arrhenius>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A units="cm6/mol2/s"> 2.470000E+16</A>
|
||||
<b>0</b>
|
||||
<E units="cal/mol">1178.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>SI:2</reactants>
|
||||
<products>SI2:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- silane reaction 5 -->
|
||||
<reaction id="silane_rxn_5" reversible="yes">
|
||||
<!-- reaction reaction_0005 -->
|
||||
<reaction id="reaction_0005" reversible="yes">
|
||||
<equation>SIH4 + SIH2 [=] H3SISIH + H2</equation>
|
||||
<reactants> SIH4:1 SIH2:1 </reactants>
|
||||
<products> H3SISIH:1 H2:1 </products>
|
||||
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
||||
<Arrhenius order="2">1.3e+13 0 0</Arrhenius>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A units="cm3/mol/s"> 1.300000E+13</A>
|
||||
<b>0</b>
|
||||
<E units="cal/mol">0.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>SIH4:1 SIH2:1</reactants>
|
||||
<products>H2:1 H3SISIH:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- silane reaction 6 -->
|
||||
<reaction id="silane_rxn_6" reversible="yes">
|
||||
<!-- reaction reaction_0006 -->
|
||||
<reaction id="reaction_0006" reversible="yes">
|
||||
<equation>SIH + H2 [=] SIH2 + H</equation>
|
||||
<reactants> SIH:1 H2:1 </reactants>
|
||||
<products> SIH2:1 H:1 </products>
|
||||
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
||||
<Arrhenius order="2">4.8e+14 0 23.64</Arrhenius>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A units="cm3/mol/s"> 4.800000E+14</A>
|
||||
<b>0</b>
|
||||
<E units="cal/mol">23.640000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>H2:1 SIH:1</reactants>
|
||||
<products>H:1 SIH2:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- silane reaction 7 -->
|
||||
<reaction id="silane_rxn_7" reversible="yes">
|
||||
<!-- reaction reaction_0007 -->
|
||||
<reaction id="reaction_0007" reversible="yes">
|
||||
<equation>SIH + SIH4 [=] H3SISIH + H</equation>
|
||||
<reactants> SIH:1 SIH4:1 </reactants>
|
||||
<products> H3SISIH:1 H:1 </products>
|
||||
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
||||
<Arrhenius order="2">1.6e+14 0 0</Arrhenius>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A units="cm3/mol/s"> 1.600000E+14</A>
|
||||
<b>0</b>
|
||||
<E units="cal/mol">0.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>SIH4:1 SIH:1</reactants>
|
||||
<products>H:1 H3SISIH:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- silane reaction 8 -->
|
||||
<reaction id="silane_rxn_8" reversible="yes">
|
||||
<!-- reaction reaction_0008 -->
|
||||
<reaction id="reaction_0008" reversible="yes">
|
||||
<equation>SI + H2 [=] SIH + H</equation>
|
||||
<reactants> SI:1 H2:1 </reactants>
|
||||
<products> SIH:1 H:1 </products>
|
||||
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
||||
<Arrhenius order="2">1.5e+15 0 31.8</Arrhenius>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A units="cm3/mol/s"> 1.500000E+15</A>
|
||||
<b>0</b>
|
||||
<E units="cal/mol">31.800000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>H2:1 SI:1</reactants>
|
||||
<products>H:1 SIH:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- silane reaction 9 -->
|
||||
<reaction id="silane_rxn_9" reversible="yes" type="falloff">
|
||||
<!-- reaction reaction_0009 -->
|
||||
<reaction id="reaction_0009" reversible="yes" type="falloff">
|
||||
<equation>SIH4 (+ M) [=] SIH2 + H2 (+ M)</equation>
|
||||
<reactants> SIH4:1 </reactants>
|
||||
<products> SIH2:1 H2:1 </products>
|
||||
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
||||
<Arrhenius order="1">3.119e+09 1.669 54710</Arrhenius>
|
||||
<Arrhenius order="2">5.214e+29 -3.545 57550</Arrhenius>
|
||||
<falloff type="Troe"> -0.4984 888.3 209.4 2760 </falloff>
|
||||
<efficiencies default="1">
|
||||
SI2H6:4 SIH4:4
|
||||
</efficiencies>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A units="/s"> 3.119000E+09</A>
|
||||
<b>1.669</b>
|
||||
<E units="cal/mol">54710.000000</E>
|
||||
</Arrhenius>
|
||||
<Arrhenius name="k0">
|
||||
<A units="cm3/mol/s"> 5.214000E+29</A>
|
||||
<b>-3.5449999999999999</b>
|
||||
<E units="cal/mol">57550.000000</E>
|
||||
</Arrhenius>
|
||||
<efficiencies default="1.0"> SI2H6:4 SIH4:4 </efficiencies>
|
||||
<falloff type="Troe">-0.4984 888.3 209.4 2760 </falloff>
|
||||
</rateCoeff>
|
||||
<reactants>SIH4:1</reactants>
|
||||
<products>H2:1 SIH2:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- silane reaction 10 -->
|
||||
<reaction id="silane_rxn_10" reversible="yes" type="falloff">
|
||||
<!-- reaction reaction_0010 -->
|
||||
<reaction id="reaction_0010" reversible="yes" type="falloff">
|
||||
<equation>H3SISIH (+ M) [=] H2SISIH2 (+ M)</equation>
|
||||
<reactants> H3SISIH:1 </reactants>
|
||||
<products> H2SISIH2:1 </products>
|
||||
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
||||
<Arrhenius order="1">2.54e+13 -0.2239 5381</Arrhenius>
|
||||
<Arrhenius order="2">1.099e+33 -5.765 9152</Arrhenius>
|
||||
<falloff type="Troe"> -0.4202 214.5 103 136.3 </falloff>
|
||||
<efficiencies default="1">
|
||||
SI2H6:4 SIH4:4
|
||||
</efficiencies>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A units="/s"> 2.540000E+13</A>
|
||||
<b>-0.22389999999999999</b>
|
||||
<E units="cal/mol">5381.000000</E>
|
||||
</Arrhenius>
|
||||
<Arrhenius name="k0">
|
||||
<A units="cm3/mol/s"> 1.099000E+33</A>
|
||||
<b>-5.7649999999999997</b>
|
||||
<E units="cal/mol">9152.000000</E>
|
||||
</Arrhenius>
|
||||
<efficiencies default="1.0"> SI2H6:4 SIH4:4 </efficiencies>
|
||||
<falloff type="Troe">-0.4202 214.5 103 136.3 </falloff>
|
||||
</rateCoeff>
|
||||
<reactants>H3SISIH:1</reactants>
|
||||
<products>H2SISIH2:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- silane reaction 11 -->
|
||||
<reaction id="silane_rxn_11" reversible="yes" type="falloff">
|
||||
<!-- reaction reaction_0011 -->
|
||||
<reaction id="reaction_0011" reversible="yes" type="falloff">
|
||||
<equation>SI3H8 (+ M) [=] SIH4 + H3SISIH (+ M)</equation>
|
||||
<reactants> SI3H8:1 </reactants>
|
||||
<products> SIH4:1 H3SISIH:1 </products>
|
||||
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
||||
<Arrhenius order="1">3.73e+12 0.992 50850</Arrhenius>
|
||||
<Arrhenius order="2">4.36e+76 -17.26 59303</Arrhenius>
|
||||
<falloff type="Troe"> 0.4157 365.3 3102 9.724 </falloff>
|
||||
<efficiencies default="1">
|
||||
SI2H6:4 SIH4:4
|
||||
</efficiencies>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A units="/s"> 3.730000E+12</A>
|
||||
<b>0.99199999999999999</b>
|
||||
<E units="cal/mol">50850.000000</E>
|
||||
</Arrhenius>
|
||||
<Arrhenius name="k0">
|
||||
<A units="cm3/mol/s"> 4.360000E+76</A>
|
||||
<b>-17.260000000000002</b>
|
||||
<E units="cal/mol">59303.000000</E>
|
||||
</Arrhenius>
|
||||
<efficiencies default="1.0"> SI2H6:4 SIH4:4 </efficiencies>
|
||||
<falloff type="Troe">0.4157 365.3 3102 9.724 </falloff>
|
||||
</rateCoeff>
|
||||
<reactants>SI3H8:1</reactants>
|
||||
<products>SIH4:1 H3SISIH:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- silane reaction 12 -->
|
||||
<reaction id="silane_rxn_12" reversible="yes" type="falloff">
|
||||
<!-- reaction reaction_0012 -->
|
||||
<reaction id="reaction_0012" reversible="yes" type="falloff">
|
||||
<equation>SI3H8 (+ M) [=] SIH2 + SI2H6 (+ M)</equation>
|
||||
<reactants> SI3H8:1 </reactants>
|
||||
<products> SIH2:1 SI2H6:1 </products>
|
||||
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
||||
<Arrhenius order="1">6.97e+12 0.9691 52677</Arrhenius>
|
||||
<Arrhenius order="2">1.73e+69 -15.07 60491</Arrhenius>
|
||||
<falloff type="Troe"> -3.47e-05 442 2412 128.3 </falloff>
|
||||
<efficiencies default="1">
|
||||
SI2H6:4 SIH4:4
|
||||
</efficiencies>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A units="/s"> 6.970000E+12</A>
|
||||
<b>0.96909999999999996</b>
|
||||
<E units="cal/mol">52677.000000</E>
|
||||
</Arrhenius>
|
||||
<Arrhenius name="k0">
|
||||
<A units="cm3/mol/s"> 1.730000E+69</A>
|
||||
<b>-15.07</b>
|
||||
<E units="cal/mol">60491.000000</E>
|
||||
</Arrhenius>
|
||||
<efficiencies default="1.0"> SI2H6:4 SIH4:4 </efficiencies>
|
||||
<falloff type="Troe">-3.47e-05 442 2412 128.3 </falloff>
|
||||
</rateCoeff>
|
||||
<reactants>SI3H8:1</reactants>
|
||||
<products>SI2H6:1 SIH2:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- silane reaction 13 -->
|
||||
<reaction id="silane_rxn_13" reversible="yes" type="falloff">
|
||||
<!-- reaction reaction_0013 -->
|
||||
<reaction id="reaction_0013" reversible="yes" type="falloff">
|
||||
<equation>SI2H6 (+ M) [=] H2 + H3SISIH (+ M)</equation>
|
||||
<reactants> SI2H6:1 </reactants>
|
||||
<products> H2:1 H3SISIH:1 </products>
|
||||
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
||||
<Arrhenius order="1">9.086e+09 1.834 54197</Arrhenius>
|
||||
<Arrhenius order="2">1.945e+44 -7.772 59023</Arrhenius>
|
||||
<falloff type="Troe"> -0.1224 793.3 2400 11.39 </falloff>
|
||||
<efficiencies default="1">
|
||||
SI2H6:4 SIH4:4
|
||||
</efficiencies>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A units="/s"> 9.086000E+09</A>
|
||||
<b>1.8340000000000001</b>
|
||||
<E units="cal/mol">54197.000000</E>
|
||||
</Arrhenius>
|
||||
<Arrhenius name="k0">
|
||||
<A units="cm3/mol/s"> 1.945000E+44</A>
|
||||
<b>-7.7720000000000002</b>
|
||||
<E units="cal/mol">59023.000000</E>
|
||||
</Arrhenius>
|
||||
<efficiencies default="1.0"> SI2H6:4 SIH4:4 </efficiencies>
|
||||
<falloff type="Troe">-0.1224 793.3 2400 11.39 </falloff>
|
||||
</rateCoeff>
|
||||
<reactants>SI2H6:1</reactants>
|
||||
<products>H2:1 H3SISIH:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- silane reaction 14 -->
|
||||
<reaction id="silane_rxn_14" reversible="yes" type="falloff">
|
||||
<!-- reaction reaction_0014 -->
|
||||
<reaction id="reaction_0014" reversible="yes" type="falloff">
|
||||
<equation>SI2H6 (+ M) [=] SIH4 + SIH2 (+ M)</equation>
|
||||
<reactants> SI2H6:1 </reactants>
|
||||
<products> SIH4:1 SIH2:1 </products>
|
||||
<rateCoeff Eunits="cal/mol" units="mol,cm,s">
|
||||
<Arrhenius order="1">1.81e+10 1.747 50203</Arrhenius>
|
||||
<Arrhenius order="2">5.09e+53 -10.37 56034</Arrhenius>
|
||||
<falloff type="Troe"> 4.375e-05 438.5 2726 438.2 </falloff>
|
||||
<efficiencies default="1">
|
||||
SI2H6:4 SIH4:4
|
||||
</efficiencies>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A units="/s"> 1.810000E+10</A>
|
||||
<b>1.7470000000000001</b>
|
||||
<E units="cal/mol">50203.000000</E>
|
||||
</Arrhenius>
|
||||
<Arrhenius name="k0">
|
||||
<A units="cm3/mol/s"> 5.090000E+53</A>
|
||||
<b>-10.369999999999999</b>
|
||||
<E units="cal/mol">56034.000000</E>
|
||||
</Arrhenius>
|
||||
<efficiencies default="1.0"> SI2H6:4 SIH4:4 </efficiencies>
|
||||
<falloff type="Troe">4.375e-05 438.5 2726 438.2 </falloff>
|
||||
</rateCoeff>
|
||||
<reactants>SI2H6:1</reactants>
|
||||
<products>SIH4:1 SIH2:1</products>
|
||||
</reaction>
|
||||
</reactionData>
|
||||
</ctml>
|
||||
</ctml>
|
||||
|
||||
Reference in New Issue
Block a user