602 lines
No EOL
20 KiB
XML
602 lines
No EOL
20 KiB
XML
<?xml version="1.0"?>
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<ctml>
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<!-- generated from silane.inp by ck2ctml. -->
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<phase id="silane">
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<state>
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<temperature units="K">300</temperature>
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<pressure units="atm">1</pressure>
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<moleFractions>H2:1.0</moleFractions>
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</state>
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<thermo model="IdealGas"/>
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<elementArray datasrc="elements.xml"> Si H He </elementArray>
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<speciesArray datasrc="#silane_species_data">
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H2 H HE SIH4 SI SIH SIH2 SIH3 H3SISIH SI2H6
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H2SISIH2 SI3H8 SI2 SI3
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</speciesArray>
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<reactionArray datasrc="#silane_rxn_data">
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<include max="14" min="1" prefix="silane_rxn_"/>
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</reactionArray>
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<kinetics model="GasKinetics"/>
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</phase>
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<!-- species data -->
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<speciesData id="silane_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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<charge>0.000000000E+00</charge>
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<thermo>
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<NASA Tmax="1000" Tmin="200">
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<floatArray size="7" title="coeffs">
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2.344331120E+00, 7.980520750E-03, -1.947815100E-05,
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2.015720940E-08, -7.376117610E-12, -9.179351730E+02,
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6.830102380E-01
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</floatArray>
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</NASA>
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<NASA Tmax="3500" Tmin="1000">
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<floatArray size="7" title="coeffs">
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3.337279200E+00, -4.940247310E-05, 4.994567780E-07,
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-1.795663940E-10, 2.002553760E-14, -9.501589220E+02,
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-3.205023310E+00
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</floatArray>
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</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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<charge>0.000000000E+00</charge>
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<thermo>
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<NASA Tmax="1000" Tmin="200">
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<floatArray size="7" title="coeffs">
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2.500000000E+00, 7.053328190E-13, -1.995919640E-15,
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2.300816320E-18, -9.277323320E-22, 2.547365990E+04,
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-4.466828530E-01
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</floatArray>
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</NASA>
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<NASA Tmax="3500" Tmin="1000">
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<floatArray size="7" title="coeffs">
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2.500000010E+00, -2.308429730E-11, 1.615619480E-14,
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-4.735152350E-18, 4.981973570E-22, 2.547365990E+04,
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-4.466829140E-01
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</floatArray>
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</NASA>
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</thermo>
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</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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<charge>0.000000000E+00</charge>
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<thermo>
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<NASA Tmax="1000" Tmin="300">
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<floatArray size="7" title="coeffs">
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2.500000000E+00, 0.000000000E+00, 0.000000000E+00,
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0.000000000E+00, 0.000000000E+00, -7.453750000E+02,
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9.153488000E-01
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</floatArray>
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</NASA>
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<NASA Tmax="5000" Tmin="1000">
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<floatArray size="7" title="coeffs">
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2.500000000E+00, 0.000000000E+00, 0.000000000E+00,
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0.000000000E+00, 0.000000000E+00, -7.453750000E+02,
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9.153489000E-01
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</floatArray>
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</NASA>
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</thermo>
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</species>
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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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<charge>0.000000000E+00</charge>
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<thermo>
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<NASA Tmax="1000" Tmin="300">
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<floatArray size="7" title="coeffs">
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1.451640400E+00, 1.398736300E-02, -4.234563900E-06,
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-2.360614200E-09, 1.371208900E-12, 3.113410500E+03,
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1.232185500E+01
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</floatArray>
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</NASA>
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<NASA Tmax="2000" Tmin="1000">
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<floatArray size="7" title="coeffs">
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7.935938000E-01, 1.767189900E-02, -1.139800900E-05,
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3.599260400E-09, -4.524157100E-13, 3.198212700E+03,
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1.524225700E+01
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</floatArray>
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</NASA>
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</thermo>
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</species>
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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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<charge>0.000000000E+00</charge>
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<thermo>
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<NASA Tmax="1000" Tmin="300">
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<floatArray size="7" title="coeffs">
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3.179353700E+00, -2.764699200E-03, 4.478403800E-06,
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-3.283317700E-09, 9.121363100E-13, 5.333903200E+04,
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2.727320400E+00
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</floatArray>
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</NASA>
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<NASA Tmax="5000" Tmin="1000">
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<floatArray size="7" title="coeffs">
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2.650601400E+00, -3.576385200E-04, 2.959229300E-07,
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-7.280482900E-11, 5.796332900E-15, 5.343705400E+04,
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5.220405700E+00
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</floatArray>
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</NASA>
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</thermo>
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</species>
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<!-- SIH -->
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<species id="silane_s_SIH" name="SIH">
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<note>121986</note>
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<atomArray> Si:1 H:1 </atomArray>
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<charge>0.000000000E+00</charge>
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<thermo>
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<NASA Tmax="1000" Tmin="300">
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<floatArray size="7" title="coeffs">
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3.836010000E+00, -2.702657000E-03, 6.849070000E-06,
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-5.424184000E-09, 1.472131000E-12, 4.507593000E+04,
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9.350778000E-01
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</floatArray>
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</NASA>
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<NASA Tmax="2000" Tmin="1000">
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<floatArray size="7" title="coeffs">
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3.110430000E+00, 1.094946000E-03, 2.898629000E-08,
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-2.745104000E-10, 7.051799000E-14, 4.516898000E+04,
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4.193487000E+00
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</floatArray>
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</NASA>
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</thermo>
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</species>
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<!-- SIH2 -->
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<species id="silane_s_SIH2" name="SIH2">
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<note>42489</note>
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<atomArray> Si:1 H:2 </atomArray>
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<charge>0.000000000E+00</charge>
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<thermo>
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<NASA Tmax="1000" Tmin="300">
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<floatArray size="7" title="coeffs">
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3.475092000E+00, 2.139338000E-03, 7.672306000E-07,
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5.217668000E-10, -9.898824000E-13, 3.147397000E+04,
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4.436585000E+00
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</floatArray>
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</NASA>
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<NASA Tmax="3000" Tmin="1000">
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<floatArray size="7" title="coeffs">
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4.142390000E+00, 2.150191000E-03, -2.190730000E-07,
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-2.073725000E-10, 4.741018000E-14, 3.110484000E+04,
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2.930745000E-01
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</floatArray>
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</NASA>
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</thermo>
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</species>
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<!-- SIH3 -->
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<species id="silane_s_SIH3" name="SIH3">
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<note>42489</note>
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<atomArray> Si:1 H:3 </atomArray>
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<charge>0.000000000E+00</charge>
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<thermo>
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<NASA Tmax="1000" Tmin="300">
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<floatArray size="7" title="coeffs">
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2.946733000E+00, 6.466764000E-03, 5.991653000E-07,
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-2.218413000E-09, 3.052670000E-13, 2.270173000E+04,
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7.347948000E+00
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</floatArray>
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</NASA>
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<NASA Tmax="3000" Tmin="1000">
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<floatArray size="7" title="coeffs">
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5.015906000E+00, 3.732750000E-03, -3.609053000E-07,
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-3.729193000E-10, 8.468490000E-14, 2.190233000E+04,
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-4.291368000E+00
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</floatArray>
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</NASA>
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</thermo>
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</species>
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<!-- H3SISIH -->
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<species id="silane_s_H3SISIH" name="H3SISIH">
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<note>111191</note>
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<atomArray> H:4 Si:2 </atomArray>
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<charge>0.000000000E+00</charge>
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<thermo>
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<NASA Tmax="1500" Tmin="300">
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<floatArray size="7" title="coeffs">
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3.698707000E+00, 1.870180000E-02, -1.430704000E-05,
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6.005836000E-09, -1.116293000E-12, 3.590825000E+04,
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8.825191000E+00
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</floatArray>
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</NASA>
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<NASA Tmax="4000" Tmin="1500">
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<floatArray size="7" title="coeffs">
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1.127202000E+01, 2.538145000E-03, -2.998472000E-07,
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-9.465367000E-11, 1.855053000E-14, 3.297169000E+04,
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-3.264598000E+01
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</floatArray>
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</NASA>
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</thermo>
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</species>
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<!-- SI2H6 -->
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<species id="silane_s_SI2H6" name="SI2H6">
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<note>90784</note>
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<atomArray> Si:2 H:6 </atomArray>
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<charge>0.000000000E+00</charge>
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<thermo>
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<NASA Tmax="1000" Tmin="300">
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<floatArray size="7" title="coeffs">
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6.734798300E-01, 4.093153100E-02, -4.484125500E-05,
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2.995223200E-08, -8.901085400E-12, 7.932787500E+03,
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1.862740300E+01
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</floatArray>
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</NASA>
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<NASA Tmax="2000" Tmin="1000">
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<floatArray size="7" title="coeffs">
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3.407493600E+00, 2.720647900E-02, -1.771320400E-05,
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5.639117700E-09, -7.137868200E-13, 7.532184200E+03,
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6.132175400E+00
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</floatArray>
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</NASA>
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</thermo>
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</species>
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<!-- H2SISIH2 -->
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<species id="silane_s_H2SISIH2" name="H2SISIH2">
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<note>42489</note>
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<atomArray> Si:2 H:4 </atomArray>
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<charge>0.000000000E+00</charge>
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<thermo>
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<NASA Tmax="1000" Tmin="300">
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<floatArray size="7" title="coeffs">
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5.133186000E+00, 1.252855000E-02, -4.620421000E-07,
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-6.606075000E-09, 2.864345000E-12, 2.956915000E+04,
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7.605133000E-01
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</floatArray>
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</NASA>
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<NASA Tmax="3000" Tmin="1000">
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<floatArray size="7" title="coeffs">
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8.986817000E+00, 5.405047000E-03, -5.214022000E-07,
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-5.313742000E-10, 1.188727000E-13, 2.832748000E+04,
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-2.004478000E+01
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</floatArray>
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</NASA>
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</thermo>
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</species>
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<!-- SI3H8 -->
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<species id="silane_s_SI3H8" name="SI3H8">
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<note>90784</note>
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<atomArray> Si:3 H:8 </atomArray>
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<charge>0.000000000E+00</charge>
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<thermo>
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<NASA Tmax="1000" Tmin="300">
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<floatArray size="7" title="coeffs">
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7.719684600E-01, 6.344274000E-02, -7.672610900E-05,
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5.454371500E-08, -1.661172900E-11, 1.207126300E+04,
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2.153250700E+01
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</floatArray>
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</NASA>
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<NASA Tmax="2000" Tmin="1000">
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<floatArray size="7" title="coeffs">
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6.093334100E+00, 3.658011200E-02, -2.389236100E-05,
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7.627193200E-09, -9.676938400E-13, 1.129720500E+04,
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-2.747565400E+00
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</floatArray>
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</NASA>
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</thermo>
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</species>
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<!-- SI2 -->
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<species id="silane_s_SI2" name="SI2">
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<note>90784</note>
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<atomArray> Si:2 </atomArray>
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<charge>0.000000000E+00</charge>
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<thermo>
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<NASA Tmax="1000" Tmin="300">
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<floatArray size="7" title="coeffs">
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2.967197600E+00, 6.311955800E-03, -1.097079000E-05,
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8.927868000E-09, -2.787368900E-12, 6.987073800E+04,
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9.278950300E+00
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</floatArray>
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</NASA>
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<NASA Tmax="2000" Tmin="1000">
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<floatArray size="7" title="coeffs">
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4.144677900E+00, 6.523467700E-04, -5.010852000E-07,
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1.806284300E-10, -2.516111100E-14, 6.969470700E+04,
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3.862736600E+00
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</floatArray>
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</NASA>
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</thermo>
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</species>
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<!-- SI3 -->
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<species id="silane_s_SI3" name="SI3">
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<note>J 3/67</note>
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<atomArray> Si:3 </atomArray>
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<charge>0.000000000E+00</charge>
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<thermo>
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<NASA Tmax="1000" Tmin="300">
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<floatArray size="7" title="coeffs">
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4.597912900E+00, 1.071527400E-02, -1.610042200E-05,
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1.096920700E-08, -2.783287500E-12, 7.476632400E+04,
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3.442167100E+00
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</floatArray>
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</NASA>
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<NASA Tmax="5000" Tmin="1000">
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<floatArray size="7" title="coeffs">
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7.421336000E+00, -1.170994800E-04, 8.982077500E-08,
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7.193596400E-12, -2.567083700E-15, 7.414669900E+04,
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-1.036527400E+01
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</floatArray>
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</NASA>
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</thermo>
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</species>
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</speciesData>
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<!-- reaction data -->
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<reactionData id="silane_rxn_data">
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<!-- silane reaction 1 -->
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<reaction id="silane_rxn_1" reversible="yes">
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<equation>SIH4 + H [=] SIH3 + H2</equation>
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<reactants> SIH4:1 H:1 </reactants>
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<products> SIH3:1 H2:1 </products>
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<rateCoeff>
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<Arrhenius>
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<A units="cm3/mol/s">7.800000000E+14</A>
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<b>0.000000000E+00</b>
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<E units="cal/mol">2.260000000E+03</E>
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</Arrhenius>
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</rateCoeff>
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</reaction>
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<!-- silane reaction 2 -->
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<reaction id="silane_rxn_2" reversible="yes" type="threeBody">
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<equation>SIH4 + M [=] SIH3 + H + M</equation>
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<reactants> SIH4:1 </reactants>
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<products> SIH3:1 H:1 </products>
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<rateCoeff>
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<Arrhenius>
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<A units="cm3/mol/s">3.910000000E+15</A>
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<b>0.000000000E+00</b>
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<E units="cal/mol">8.935600000E+04</E>
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</Arrhenius>
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</rateCoeff>
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</reaction>
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<!-- silane reaction 3 -->
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<reaction id="silane_rxn_3" reversible="yes">
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<equation>SIH3 + H [=] SIH2 + H2</equation>
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<reactants> SIH3:1 H:1 </reactants>
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<products> SIH2:1 H2:1 </products>
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<rateCoeff>
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<Arrhenius>
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<A units="cm3/mol/s">7.800000000E+14</A>
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<b>0.000000000E+00</b>
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<E units="cal/mol">2.260000000E+03</E>
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</Arrhenius>
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</rateCoeff>
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</reaction>
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<!-- silane reaction 4 -->
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<reaction id="silane_rxn_4" reversible="yes" type="threeBody">
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<equation>SI + SI + M [=] SI2 + M</equation>
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<reactants> SI:1 SI:1 </reactants>
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<products> SI2:1 </products>
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<rateCoeff>
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<Arrhenius>
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<A units="cm6/mol2/s">2.470000000E+16</A>
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<b>0.000000000E+00</b>
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<E units="cal/mol">1.178000000E+03</E>
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</Arrhenius>
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</rateCoeff>
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</reaction>
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<!-- silane reaction 5 -->
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<reaction id="silane_rxn_5" reversible="yes">
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<equation>SIH4 + SIH2 [=] H3SISIH + H2</equation>
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<reactants> SIH4:1 SIH2:1 </reactants>
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<products> H3SISIH:1 H2:1 </products>
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<rateCoeff>
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<Arrhenius>
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<A units="cm3/mol/s">1.300000000E+13</A>
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<b>0.000000000E+00</b>
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<E units="cal/mol">0.000000000E+00</E>
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</Arrhenius>
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</rateCoeff>
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</reaction>
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<!-- silane reaction 6 -->
|
|
<reaction id="silane_rxn_6" reversible="yes">
|
|
<equation>SIH + H2 [=] SIH2 + H</equation>
|
|
<reactants> SIH:1 H2:1 </reactants>
|
|
<products> SIH2:1 H:1 </products>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A units="cm3/mol/s">4.800000000E+14</A>
|
|
<b>0.000000000E+00</b>
|
|
<E units="cal/mol">2.364000000E+01</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- silane reaction 7 -->
|
|
<reaction id="silane_rxn_7" reversible="yes">
|
|
<equation>SIH + SIH4 [=] H3SISIH + H</equation>
|
|
<reactants> SIH:1 SIH4:1 </reactants>
|
|
<products> H3SISIH:1 H:1 </products>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A units="cm3/mol/s">1.600000000E+14</A>
|
|
<b>0.000000000E+00</b>
|
|
<E units="cal/mol">0.000000000E+00</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- silane reaction 8 -->
|
|
<reaction id="silane_rxn_8" reversible="yes">
|
|
<equation>SI + H2 [=] SIH + H</equation>
|
|
<reactants> SI:1 H2:1 </reactants>
|
|
<products> SIH:1 H:1 </products>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A units="cm3/mol/s">1.500000000E+15</A>
|
|
<b>0.000000000E+00</b>
|
|
<E units="cal/mol">3.180000000E+01</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- silane reaction 9 -->
|
|
<reaction id="silane_rxn_9" reversible="yes" type="falloff">
|
|
<equation>SIH4 (+ M) [=] SIH2 + H2 (+ M)</equation>
|
|
<reactants> SIH4:1 </reactants>
|
|
<products> SIH2:1 H2:1 </products>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A units="/s">3.119000000E+09</A>
|
|
<b>1.669000000E+00</b>
|
|
<E units="cal/mol">5.471000000E+04</E>
|
|
</Arrhenius>
|
|
<Arrhenius name="k0">
|
|
<A units="cm3/mol/s">5.214000000E+29</A>
|
|
<b>-3.545000000E+00</b>
|
|
<E units="cal/mol">5.755000000E+04</E>
|
|
</Arrhenius>
|
|
<falloff type="Troe"> -0.4984 888.3 209.4 2760 </falloff>
|
|
<efficiencies default="1">
|
|
SI2H6:4 SIH4:4
|
|
</efficiencies>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- silane reaction 10 -->
|
|
<reaction id="silane_rxn_10" reversible="yes" type="falloff">
|
|
<equation>H3SISIH (+ M) [=] H2SISIH2 (+ M)</equation>
|
|
<reactants> H3SISIH:1 </reactants>
|
|
<products> H2SISIH2:1 </products>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A units="/s">2.540000000E+13</A>
|
|
<b>-2.239000000E-01</b>
|
|
<E units="cal/mol">5.381000000E+03</E>
|
|
</Arrhenius>
|
|
<Arrhenius name="k0">
|
|
<A units="cm3/mol/s">1.099000000E+33</A>
|
|
<b>-5.765000000E+00</b>
|
|
<E units="cal/mol">9.152000000E+03</E>
|
|
</Arrhenius>
|
|
<falloff type="Troe"> -0.4202 214.5 103 136.3 </falloff>
|
|
<efficiencies default="1">
|
|
SI2H6:4 SIH4:4
|
|
</efficiencies>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- silane reaction 11 -->
|
|
<reaction id="silane_rxn_11" reversible="yes" type="falloff">
|
|
<equation>SI3H8 (+ M) [=] SIH4 + H3SISIH (+ M)</equation>
|
|
<reactants> SI3H8:1 </reactants>
|
|
<products> SIH4:1 H3SISIH:1 </products>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A units="/s">3.730000000E+12</A>
|
|
<b>9.920000000E-01</b>
|
|
<E units="cal/mol">5.085000000E+04</E>
|
|
</Arrhenius>
|
|
<Arrhenius name="k0">
|
|
<A units="cm3/mol/s">4.360000000E+76</A>
|
|
<b>-1.726000000E+01</b>
|
|
<E units="cal/mol">5.930300000E+04</E>
|
|
</Arrhenius>
|
|
<falloff type="Troe"> 0.4157 365.3 3102 9.724 </falloff>
|
|
<efficiencies default="1">
|
|
SI2H6:4 SIH4:4
|
|
</efficiencies>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- silane reaction 12 -->
|
|
<reaction id="silane_rxn_12" reversible="yes" type="falloff">
|
|
<equation>SI3H8 (+ M) [=] SIH2 + SI2H6 (+ M)</equation>
|
|
<reactants> SI3H8:1 </reactants>
|
|
<products> SIH2:1 SI2H6:1 </products>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A units="/s">6.970000000E+12</A>
|
|
<b>9.691000000E-01</b>
|
|
<E units="cal/mol">5.267700000E+04</E>
|
|
</Arrhenius>
|
|
<Arrhenius name="k0">
|
|
<A units="cm3/mol/s">1.730000000E+69</A>
|
|
<b>-1.507000000E+01</b>
|
|
<E units="cal/mol">6.049100000E+04</E>
|
|
</Arrhenius>
|
|
<falloff type="Troe"> -3.47e-05 442 2412 128.3 </falloff>
|
|
<efficiencies default="1">
|
|
SI2H6:4 SIH4:4
|
|
</efficiencies>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- silane reaction 13 -->
|
|
<reaction id="silane_rxn_13" reversible="yes" type="falloff">
|
|
<equation>SI2H6 (+ M) [=] H2 + H3SISIH (+ M)</equation>
|
|
<reactants> SI2H6:1 </reactants>
|
|
<products> H2:1 H3SISIH:1 </products>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A units="/s">9.086000000E+09</A>
|
|
<b>1.834000000E+00</b>
|
|
<E units="cal/mol">5.419700000E+04</E>
|
|
</Arrhenius>
|
|
<Arrhenius name="k0">
|
|
<A units="cm3/mol/s">1.945000000E+44</A>
|
|
<b>-7.772000000E+00</b>
|
|
<E units="cal/mol">5.902300000E+04</E>
|
|
</Arrhenius>
|
|
<falloff type="Troe"> -0.1224 793.3 2400 11.39 </falloff>
|
|
<efficiencies default="1">
|
|
SI2H6:4 SIH4:4
|
|
</efficiencies>
|
|
</rateCoeff>
|
|
</reaction>
|
|
|
|
<!-- silane reaction 14 -->
|
|
<reaction id="silane_rxn_14" reversible="yes" type="falloff">
|
|
<equation>SI2H6 (+ M) [=] SIH4 + SIH2 (+ M)</equation>
|
|
<reactants> SI2H6:1 </reactants>
|
|
<products> SIH4:1 SIH2:1 </products>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A units="/s">1.810000000E+10</A>
|
|
<b>1.747000000E+00</b>
|
|
<E units="cal/mol">5.020300000E+04</E>
|
|
</Arrhenius>
|
|
<Arrhenius name="k0">
|
|
<A units="cm3/mol/s">5.090000000E+53</A>
|
|
<b>-1.037000000E+01</b>
|
|
<E units="cal/mol">5.603400000E+04</E>
|
|
</Arrhenius>
|
|
<falloff type="Troe"> 4.375e-05 438.5 2726 438.2 </falloff>
|
|
<efficiencies default="1">
|
|
SI2H6:4 SIH4:4
|
|
</efficiencies>
|
|
</rateCoeff>
|
|
</reaction>
|
|
</reactionData>
|
|
</ctml> |