mirror of
https://github.com/Cantera/cantera.git
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498 lines
18 KiB
XML
498 lines
18 KiB
XML
<ctml>
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<validate reactions="yes" species="yes"/>
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<!-- phase silane -->
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<phase dim="3" id="silane">
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<elementArray datasrc="elements.xml"> Si H He </elementArray>
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<speciesArray datasrc="#species_data">
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H2 H HE SIH4 SI SIH SIH2 SIH3 H3SISIH SI2H6
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H2SISIH2 SI3H8 SI2 SI3 </speciesArray>
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<reactionArray datasrc="#reaction_data"/>
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<thermo model="IdealGas"/>
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<kinetics model="GasKinetics"/>
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<transport model="None"/>
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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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<thermo>
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<NASA P0="100000.0" Tmax="1000.0" Tmin="200.0">
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<floatArray name="coeffs" size="7">
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2.344331120E+00, 7.980520750E-03, -1.947815100E-05, 2.015720940E-08,
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-7.376117610E-12, -9.179351730E+02, 6.830102380E-01,</floatArray>
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</NASA>
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<NASA P0="100000.0" Tmax="3500.0" Tmin="1000.0">
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<floatArray name="coeffs" size="7">
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3.337279200E+00, -4.940247310E-05, 4.994567780E-07, -1.795663940E-10,
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2.002553760E-14, -9.501589220E+02, -3.205023310E+00,</floatArray>
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</NASA>
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</thermo>
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</species>
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<!-- species H -->
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<species name="H">
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<atomArray>H:1 </atomArray>
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<thermo>
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<NASA P0="100000.0" Tmax="1000.0" Tmin="200.0">
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<floatArray name="coeffs" size="7">
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2.500000000E+00, 7.053328190E-13, -1.995919640E-15, 2.300816320E-18,
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-9.277323320E-22, 2.547365990E+04, -4.466828530E-01,</floatArray>
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</NASA>
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<NASA P0="100000.0" Tmax="3500.0" Tmin="1000.0">
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<floatArray name="coeffs" size="7">
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2.500000010E+00, -2.308429730E-11, 1.615619480E-14, -4.735152350E-18,
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4.981973570E-22, 2.547365990E+04, -4.466829140E-01,</floatArray>
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</NASA>
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</thermo>
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</species>
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<!-- species HE -->
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<species name="HE">
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<atomArray>He:1 </atomArray>
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<thermo>
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<NASA P0="100000.0" Tmax="1000.0" Tmin="300.0">
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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, 9.153488000E-01,</floatArray>
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</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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<!-- species SIH4 -->
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<species name="SIH4">
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<atomArray>H:4 Si:1 </atomArray>
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<thermo>
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<NASA P0="100000.0" Tmax="1000.0" Tmin="300.0">
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<floatArray name="coeffs" size="7">
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1.451640400E+00, 1.398736300E-02, -4.234563900E-06, -2.360614200E-09,
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1.371208900E-12, 3.113410500E+03, 1.232185500E+01,</floatArray>
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</NASA>
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<NASA P0="100000.0" Tmax="2000.0" Tmin="1000.0">
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<floatArray name="coeffs" size="7">
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7.935938000E-01, 1.767189900E-02, -1.139800900E-05, 3.599260400E-09,
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-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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<!-- species SI -->
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<species name="SI">
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<atomArray>Si:1 </atomArray>
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<thermo>
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<NASA P0="100000.0" Tmax="1000.0" Tmin="300.0">
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<floatArray name="coeffs" size="7">
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3.179353700E+00, -2.764699200E-03, 4.478403800E-06, -3.283317700E-09,
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9.121363100E-13, 5.333903200E+04, 2.727320400E+00,</floatArray>
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</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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2.650601400E+00, -3.576385200E-04, 2.959229300E-07, -7.280482900E-11,
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5.796332900E-15, 5.343705400E+04, 5.220405700E+00,</floatArray>
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</NASA>
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</thermo>
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</species>
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<!-- species SIH -->
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<species name="SIH">
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<atomArray>H:1 Si:1 </atomArray>
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<thermo>
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<NASA P0="100000.0" Tmax="1000.0" Tmin="300.0">
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<floatArray name="coeffs" size="7">
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3.836010000E+00, -2.702657000E-03, 6.849070000E-06, -5.424184000E-09,
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1.472131000E-12, 4.507593000E+04, 9.350778000E-01,</floatArray>
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</NASA>
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<NASA P0="100000.0" Tmax="2000.0" Tmin="1000.0">
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<floatArray name="coeffs" size="7">
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3.110430000E+00, 1.094946000E-03, 2.898629000E-08, -2.745104000E-10,
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7.051799000E-14, 4.516898000E+04, 4.193487000E+00,</floatArray>
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</NASA>
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</thermo>
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</species>
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<!-- species SIH2 -->
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<species name="SIH2">
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<atomArray>H:2 Si:1 </atomArray>
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<thermo>
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<NASA P0="100000.0" Tmax="1000.0" Tmin="300.0">
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<floatArray name="coeffs" size="7">
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3.475092000E+00, 2.139338000E-03, 7.672306000E-07, 5.217668000E-10,
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-9.898824000E-13, 3.147397000E+04, 4.436585000E+00,</floatArray>
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</NASA>
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<NASA P0="100000.0" Tmax="3000.0" Tmin="1000.0">
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<floatArray name="coeffs" size="7">
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4.142390000E+00, 2.150191000E-03, -2.190730000E-07, -2.073725000E-10,
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4.741018000E-14, 3.110484000E+04, 2.930745000E-01,</floatArray>
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</NASA>
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</thermo>
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</species>
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<!-- species SIH3 -->
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<species name="SIH3">
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<atomArray>H:3 Si:1 </atomArray>
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<thermo>
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<NASA P0="100000.0" Tmax="1000.0" Tmin="300.0">
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<floatArray name="coeffs" size="7">
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2.946733000E+00, 6.466764000E-03, 5.991653000E-07, -2.218413000E-09,
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3.052670000E-13, 2.270173000E+04, 7.347948000E+00,</floatArray>
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</NASA>
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<NASA P0="100000.0" Tmax="3000.0" Tmin="1000.0">
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<floatArray name="coeffs" size="7">
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5.015906000E+00, 3.732750000E-03, -3.609053000E-07, -3.729193000E-10,
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8.468490000E-14, 2.190233000E+04, -4.291368000E+00,</floatArray>
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</NASA>
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</thermo>
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</species>
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<!-- species H3SISIH -->
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<species name="H3SISIH">
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<atomArray>H:4 Si:2 </atomArray>
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<thermo>
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<NASA P0="100000.0" Tmax="1500.0" Tmin="300.0">
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<floatArray name="coeffs" size="7">
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3.698707000E+00, 1.870180000E-02, -1.430704000E-05, 6.005836000E-09,
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-1.116293000E-12, 3.590825000E+04, 8.825191000E+00,</floatArray>
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</NASA>
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<NASA P0="100000.0" Tmax="4000.0" Tmin="1500.0">
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<floatArray name="coeffs" size="7">
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1.127202000E+01, 2.538145000E-03, -2.998472000E-07, -9.465367000E-11,
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1.855053000E-14, 3.297169000E+04, -3.264598000E+01,</floatArray>
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</NASA>
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</thermo>
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</species>
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<!-- species SI2H6 -->
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<species name="SI2H6">
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<atomArray>H:6 Si:2 </atomArray>
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<thermo>
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<NASA P0="100000.0" Tmax="1000.0" Tmin="300.0">
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<floatArray name="coeffs" size="7">
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6.734798300E-01, 4.093153100E-02, -4.484125500E-05, 2.995223200E-08,
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-8.901085400E-12, 7.932787500E+03, 1.862740300E+01,</floatArray>
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</NASA>
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<NASA P0="100000.0" Tmax="2000.0" Tmin="1000.0">
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<floatArray name="coeffs" size="7">
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3.407493600E+00, 2.720647900E-02, -1.771320400E-05, 5.639117700E-09,
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-7.137868200E-13, 7.532184200E+03, 6.132175400E+00,</floatArray>
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</NASA>
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</thermo>
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</species>
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<!-- species H2SISIH2 -->
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<species name="H2SISIH2">
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<atomArray>H:4 Si:2 </atomArray>
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<thermo>
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<NASA P0="100000.0" Tmax="1000.0" Tmin="300.0">
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<floatArray name="coeffs" size="7">
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5.133186000E+00, 1.252855000E-02, -4.620421000E-07, -6.606075000E-09,
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2.864345000E-12, 2.956915000E+04, 7.605133000E-01,</floatArray>
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</NASA>
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<NASA P0="100000.0" Tmax="3000.0" Tmin="1000.0">
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<floatArray name="coeffs" size="7">
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8.986817000E+00, 5.405047000E-03, -5.214022000E-07, -5.313742000E-10,
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1.188727000E-13, 2.832748000E+04, -2.004478000E+01,</floatArray>
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</NASA>
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</thermo>
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</species>
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<!-- species SI3H8 -->
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<species name="SI3H8">
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<atomArray>H:8 Si:3 </atomArray>
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<thermo>
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<NASA P0="100000.0" Tmax="1000.0" Tmin="300.0">
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<floatArray name="coeffs" size="7">
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7.719684600E-01, 6.344274000E-02, -7.672610900E-05, 5.454371500E-08,
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-1.661172900E-11, 1.207126300E+04, 2.153250700E+01,</floatArray>
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</NASA>
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<NASA P0="100000.0" Tmax="2000.0" Tmin="1000.0">
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<floatArray name="coeffs" size="7">
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6.093334100E+00, 3.658011200E-02, -2.389236100E-05, 7.627193200E-09,
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-9.676938400E-13, 1.129720500E+04, -2.747565400E+00,</floatArray>
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</NASA>
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</thermo>
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</species>
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<!-- species SI2 -->
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<species name="SI2">
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<atomArray>Si:2 </atomArray>
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<thermo>
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<NASA P0="100000.0" Tmax="1000.0" Tmin="300.0">
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<floatArray name="coeffs" size="7">
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2.967197600E+00, 6.311955800E-03, -1.097079000E-05, 8.927868000E-09,
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-2.787368900E-12, 6.987073800E+04, 9.278950300E+00,</floatArray>
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</NASA>
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<NASA P0="100000.0" Tmax="2000.0" Tmin="1000.0">
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<floatArray name="coeffs" size="7">
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4.144677900E+00, 6.523467700E-04, -5.010852000E-07, 1.806284300E-10,
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-2.516111100E-14, 6.969470700E+04, 3.862736600E+00,</floatArray>
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</NASA>
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</thermo>
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</species>
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<!-- species SI3 -->
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<species name="SI3">
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<atomArray>Si:3 </atomArray>
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<thermo>
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<NASA P0="100000.0" Tmax="1000.0" Tmin="300.0">
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<floatArray name="coeffs" size="7">
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4.597912900E+00, 1.071527400E-02, -1.610042200E-05, 1.096920700E-08,
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-2.783287500E-12, 7.476632400E+04, 3.442167100E+00,</floatArray>
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</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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7.421336000E+00, -1.170994800E-04, 8.982077500E-08, 7.193596400E-12,
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-2.567083700E-15, 7.414669900E+04, -1.036527400E+01,</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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<reactionData id="reaction_data">
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<!-- reaction 0001 -->
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<reaction id="0001" reversible="yes">
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<equation>SIH4 + H [=] SIH3 + H2</equation>
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<rateCoeff>
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<Arrhenius>
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<A> 7.800000E+11</A>
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<b>0</b>
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<E units="cal/mol">2260.000000</E>
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</Arrhenius>
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</rateCoeff>
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<reactants>SIH4:1 H:1</reactants>
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<products>H2:1 SIH3:1</products>
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</reaction>
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<!-- reaction 0002 -->
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<reaction id="0002" reversible="yes" type="threeBody">
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<equation>SIH4 + M [=] SIH3 + H + M</equation>
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<rateCoeff>
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<Arrhenius>
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<A> 3.910000E+12</A>
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<b>0</b>
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<E units="cal/mol">89356.000000</E>
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</Arrhenius>
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</rateCoeff>
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<reactants>SIH4:1</reactants>
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<products>H:1 SIH3:1</products>
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</reaction>
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<!-- reaction 0003 -->
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<reaction id="0003" reversible="yes">
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<equation>SIH3 + H [=] SIH2 + H2</equation>
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<rateCoeff>
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<Arrhenius>
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<A> 7.800000E+11</A>
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<b>0</b>
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<E units="cal/mol">2260.000000</E>
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</Arrhenius>
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</rateCoeff>
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<reactants>H:1 SIH3:1</reactants>
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<products>H2:1 SIH2:1</products>
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</reaction>
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<!-- reaction 0004 -->
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<reaction id="0004" reversible="yes" type="threeBody">
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<equation>SI + SI + M [=] SI2 + M</equation>
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<rateCoeff>
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<Arrhenius>
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<A> 2.470000E+10</A>
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<b>0</b>
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<E units="cal/mol">1178.000000</E>
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</Arrhenius>
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</rateCoeff>
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<reactants>SI:2</reactants>
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<products>SI2:1</products>
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</reaction>
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<!-- reaction 0005 -->
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<reaction id="0005" reversible="yes">
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<equation>SIH4 + SIH2 [=] H3SISIH + H2</equation>
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<rateCoeff>
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<Arrhenius>
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<A> 1.300000E+10</A>
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<b>0</b>
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<E units="cal/mol">0.000000</E>
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</Arrhenius>
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</rateCoeff>
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<reactants>SIH4:1 SIH2:1</reactants>
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<products>H2:1 H3SISIH:1</products>
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</reaction>
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<!-- reaction 0006 -->
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<reaction id="0006" reversible="yes">
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<equation>SIH + H2 [=] SIH2 + H</equation>
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<rateCoeff>
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<Arrhenius>
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<A> 4.800000E+11</A>
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<b>0</b>
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<E units="cal/mol">23.640000</E>
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</Arrhenius>
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</rateCoeff>
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<reactants>H2:1 SIH:1</reactants>
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<products>H:1 SIH2:1</products>
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</reaction>
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<!-- reaction 0007 -->
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<reaction id="0007" reversible="yes">
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<equation>SIH + SIH4 [=] H3SISIH + H</equation>
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<rateCoeff>
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<Arrhenius>
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<A> 1.600000E+11</A>
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<b>0</b>
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<E units="cal/mol">0.000000</E>
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</Arrhenius>
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</rateCoeff>
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<reactants>SIH4:1 SIH:1</reactants>
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<products>H:1 H3SISIH:1</products>
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</reaction>
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<!-- reaction 0008 -->
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<reaction id="0008" reversible="yes">
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<equation>SI + H2 [=] SIH + H</equation>
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<rateCoeff>
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<Arrhenius>
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<A> 1.500000E+12</A>
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<b>0</b>
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<E units="cal/mol">31.800000</E>
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</Arrhenius>
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</rateCoeff>
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<reactants>H2:1 SI:1</reactants>
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<products>H:1 SIH:1</products>
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</reaction>
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<!-- reaction 0009 -->
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<reaction id="0009" reversible="yes" type="falloff">
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<equation>SIH4 (+ M) [=] SIH2 + H2 (+ M)</equation>
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<rateCoeff>
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<Arrhenius>
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<A> 3.119000E+09</A>
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<b>1.669</b>
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<E units="cal/mol">54710.000000</E>
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</Arrhenius>
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<Arrhenius name="k0">
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<A> 5.214000E+26</A>
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<b>-3.5449999999999999</b>
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<E units="cal/mol">57550.000000</E>
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</Arrhenius>
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<efficiencies default="1.0"> SI2H6:4 SIH4:4 </efficiencies>
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|
<falloff type="Troe">-0.4984 888.3 209.4 2760 </falloff>
|
|
</rateCoeff>
|
|
<reactants>SIH4:1</reactants>
|
|
<products>H2:1 SIH2:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0010 -->
|
|
<reaction id="0010" reversible="yes" type="falloff">
|
|
<equation>H3SISIH (+ M) [=] H2SISIH2 (+ M)</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A> 2.540000E+13</A>
|
|
<b>-0.22389999999999999</b>
|
|
<E units="cal/mol">5381.000000</E>
|
|
</Arrhenius>
|
|
<Arrhenius name="k0">
|
|
<A> 1.099000E+30</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>
|
|
|
|
<!-- reaction 0011 -->
|
|
<reaction id="0011" reversible="yes" type="falloff">
|
|
<equation>SI3H8 (+ M) [=] SIH4 + H3SISIH (+ M)</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A> 3.730000E+12</A>
|
|
<b>0.99199999999999999</b>
|
|
<E units="cal/mol">50850.000000</E>
|
|
</Arrhenius>
|
|
<Arrhenius name="k0">
|
|
<A> 4.360000E+73</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>
|
|
|
|
<!-- reaction 0012 -->
|
|
<reaction id="0012" reversible="yes" type="falloff">
|
|
<equation>SI3H8 (+ M) [=] SIH2 + SI2H6 (+ M)</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A> 6.970000E+12</A>
|
|
<b>0.96909999999999996</b>
|
|
<E units="cal/mol">52677.000000</E>
|
|
</Arrhenius>
|
|
<Arrhenius name="k0">
|
|
<A> 1.730000E+66</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>
|
|
|
|
<!-- reaction 0013 -->
|
|
<reaction id="0013" reversible="yes" type="falloff">
|
|
<equation>SI2H6 (+ M) [=] H2 + H3SISIH (+ M)</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A> 9.086000E+09</A>
|
|
<b>1.8340000000000001</b>
|
|
<E units="cal/mol">54197.000000</E>
|
|
</Arrhenius>
|
|
<Arrhenius name="k0">
|
|
<A> 1.945000E+41</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>
|
|
|
|
<!-- reaction 0014 -->
|
|
<reaction id="0014" reversible="yes" type="falloff">
|
|
<equation>SI2H6 (+ M) [=] SIH4 + SIH2 (+ M)</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A> 1.810000E+10</A>
|
|
<b>1.7470000000000001</b>
|
|
<E units="cal/mol">50203.000000</E>
|
|
</Arrhenius>
|
|
<Arrhenius name="k0">
|
|
<A> 5.090000E+50</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>
|