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Next: [Frenklach et al. (1995)] Up: Reaction Mechanisms Previous: [Allen et al. (1995)]

[Baulch et al. (1994a)]

The fall-off relation used (typically) in [Baulch et al. (1994a)] for constant Fc is a special case of the SRI form with a = Fc, b = 0, and c = 0. The data, as published, although intended as such, were not in a convenient form for use in modeling. Many of the rates were stated as unidirectional for consumption of the reactants, sometimes with a list of possible products, but often without detailed branching information. Naturally, a complete mechanism requires detailed accounting of all species. Where a choice of products was given without proportioning data, the overall rate was divided equally among the products. Unidirectional rates were used wherever reverse rates were independently provided. Only reactions considered pertinent to the current work have been included. More hydrocarbon rates (for molecules larger than CH4) are available from the original publication.

Reaction A (cm-molecules-sec-K) n E (K)
       
O+H2 $\rightleftharpoons$OH+H 8.500E-20 2.67 3160
O+OH $\Rightarrow$O2+H 2.400E-11 0.00 353
O+HO2 $\rightleftharpoons$OH+O2 5.300E-11 0.00 0
O+H2O2 $\rightleftharpoons$OH+HO2 1.100E-12 0.00 2000
O+NO $\Rightarrow$O2+N 1.140E-15 1.13 19200
O+N2 $\Rightarrow$N+NO 3.000E-10 0.00 38300
O+NH $\rightleftharpoons$NO+H 0.750E-10 0.00 0
O+NH $\rightleftharpoons$N+OH 0.750E-10 0.00 0
O+NH3 $\Rightarrow$OH+NH2 1.600E-11 0.00 3670
O+CH $\rightleftharpoons$CO+H 6.600E-11 0.00 0
O+CH2 $\rightleftharpoons$CO+2H 1.200E-10 0.00 0
O+CH2 $\rightleftharpoons$CO+H2 0.800E-10 0.00 0
O+CH3 $\rightleftharpoons$CH2O+H 1.400E-10 0.00 0
O+CH4 $\rightleftharpoons$OH+CH3 1.200E-15 1.56 4270
O+HCO $\rightleftharpoons$OH+CO 5.000E-11 0.00 0
O+HCO $\rightleftharpoons$CO2+H 5.000E-11 0.00 0
O+CH2O $\rightleftharpoons$OH+HCO 6.900E-13 0.57 1390
O+CH3O $\Rightarrow$O2+CH3 2.200E-11 0.00 0
O+CH3O $\rightleftharpoons$OH+CH2O 0.300E-11 0.00 0
O+CN $\Rightarrow$CO+N 1.700E-11 0.00 0
O+NCO $\rightleftharpoons$NO+CO 3.500E-11 0.00 0
O+NCO $\Rightarrow$O2+CN 3.500E-11 0.00 0
O+HCN $\Rightarrow$NCO+H 0.767E-18 2.10 3075
O+HCN $\rightleftharpoons$CO+NH 0.767E-18 2.10 3075
O+HCN $\Rightarrow$OH+CN 0.767E-18 2.10 3075
O+C2H $\rightleftharpoons$CO+CH 0.360E-11 0.00 0
O+C2H2 $\rightleftharpoons$CO+CH2 0.840E-17 2.10 790
O+C2H2 $\rightleftharpoons$HCCO+H 1.200E-17 2.10 790
O+HCCO $\rightleftharpoons$2CO+H 1.600E-10 0.00 0
O2+CH4 $\rightleftharpoons$HO2+CH3 6.600E-11 0.00 28630
O2+CH2O $\rightleftharpoons$HO2+HCO 1.000E-10 0.00 20460
H+O2 $\Rightarrow$OH+O 1.620E-10 0.00 7470
H+O2+M $\rightleftharpoons$HO2+M 1.700E-30 -0.80 0
Enhanced Collision Efficiencies:
H2=3.41, N2=2.29
H+H+M $\Rightarrow$H2+M 1.800E-30 -1.00 0
Enhanced Collision Efficiencies:
H2=0.00
H+H+H2 $\Rightarrow$H2+H2 2.700E-31 -0.60 0
H+OH+M $\Rightarrow$H2O+M 2.300E-26 -2.00 0
Enhanced Collision Efficiencies:
H2O=16.96, N2=2.65
H+HO2 $\rightleftharpoons$H2+O2 7.100E-11 0.00 710
H+HO2 $\rightleftharpoons$2OH 2.800E-10 0.00 440
H+HO2 $\rightleftharpoons$H2O+O 5.000E-11 0.00 866
H+H2O $\Rightarrow$OH+H2 7.500E-16 1.6 9270
H+H2O2 $\rightleftharpoons$H2+HO2 2.800E-12 0.00 1890
H+H2O2 $\rightleftharpoons$OH+H2O 1.700E-11 0.00 1800
H+NO $\Rightarrow$OH+N 3.600E-10 0.00 24910
H+NH $\rightleftharpoons$H2+N 1.700E-11 0.00 0
H+NH2 $\rightleftharpoons$H2+NH 1.000E-11 0.00 0
H+CO+M $\Rightarrow$HCO+M 5.300E-34 0.00 370
H+CH2 $\Rightarrow$H2+CH 1.000E-11 0.00 -900
H+CH3 $\Rightarrow$H2+CH2(S) 1.000E-10 0.00 7600
H+CH3(+M) $\Rightarrow$CH4(+M) 3.500E-10 0.00 0
Low pressure limit 1.700E-24 -1.80 0.0
Troe parameters: a=0.37, T $^{\ast\ast\ast}$=3315, T$^\ast$=61
H+CH4 $\Rightarrow$H2+CH3 2.200E-20 3.00 4045
H+HCO $\rightleftharpoons$H2+CO 1.500E-10 0.00 0
H+CH2O $\rightleftharpoons$H2+HCO 2.100E-16 1.62 1090
H+CH3O $\rightleftharpoons$H2+CH2O 3.000E-11 0.00 0
H+HNCO $\rightleftharpoons$H2+NCO 3.400E-10 -0.27 10190
H+NCO $\rightleftharpoons$NH+CO 4.350E-11 0.00 0
H+NCO $\Rightarrow$HCN+O 4.350E-11 0.00 0
H+C2H2 $\Rightarrow$H2+C2H 1.100E-10 0.00 14000
H+HCCO $\rightleftharpoons$CH2+CO 0.833E-10 0.00 0
H+HCCO $\rightleftharpoons$H2+C2O 0.833E-10 0.00 0
H+CH2CO $\rightleftharpoons$CH3+CO 3.000E-11 0.00 1700
H2+M $\Rightarrow$2H+M 3.700E-10 0.00 48350
Enhanced Collision Efficiencies:
H2=4.05
OH+H2 $\Rightarrow$H2O+H 1.700E-16 1.60 1660
2OH $\rightleftharpoons$H2O+O 2.500E-15 1.14 50
OH+OH(+M) $\Rightarrow$H2O2(+M) 1.200E-10 -0.37 0
Low pressure limit 6.1E-29 -0.76 0.0
SRI parameters: a=0.5, b=0.0, c=0.0
Enhanced Collision Efficiencies:
H2O=0.0
OH+OH(+H2O) $\Rightarrow$H2O2(+H2O) 1.200E-10 -0.37 0
Low pressure limit 4.0E-30 0.0 0.0
OH+HO2 $\rightleftharpoons$H2O+O2 4.800E-11 0.00 -250
OH+H2O2 $\rightleftharpoons$H2O+HO2 1.300E-11 0.00 670
OH+NH $\rightleftharpoons$NO+H2 4.000E-11 0.00 0
OH+NH $\rightleftharpoons$H2O+N 4.000E-11 0.00 0
OH+NH2 $\Rightarrow$O+NH3 3.300E-14 0.405 250
OH+CO $\rightleftharpoons$H+CO2 1.050E-17 1.50 -250
OH+CH3 $\rightleftharpoons$H2O+CH2(S) 1.200E-11 0.00 1400
OH+CH3(+M) $\rightleftharpoons$CH3OH(+M) 1.000E-10 0.00 0
Low pressure limit 4.40E-04 -8.2 0.0
Troe parameters: a=0.82, T $^{\ast\ast\ast}$=200, T$^\ast$=1438
OH+CH4 $\rightleftharpoons$H2O+CH3 2.600E-17 1.83 1400
OH+HCO $\rightleftharpoons$H2O+CO 1.700E-10 0.00 0
OH+CH2O $\rightleftharpoons$H2O+HCO 5.700E-15 1.18 -225
OH+CN $\Rightarrow$O+HCN 0.500E-10 0.00 0
OH+CN $\rightleftharpoons$NCO+H 0.500E-10 0.00 0
OH+HCN $\Rightarrow$H2O+CN 1.500E-11 0.00 5400
OH+C2H2 $\rightleftharpoons$H2O+C2H 0.500E-10 0.00 6500
OH+C2H2 $\rightleftharpoons$H+CH2CO 0.500E-10 0.00 6500
OH+CH2CO $\rightleftharpoons$CH2OH+CO 0.850E-11 0.00 0
OH+CH2CO $\rightleftharpoons$CH2O+HCO 0.850E-11 0.00 0
H2O+M $\Rightarrow$H+OH+M 5.800E-09 0.00 52920
HO2+HO2 $\rightleftharpoons$H2O2+O2 7.000E-10 0.00 6030
HO2+NH2 $\rightleftharpoons$NH3+O2 1.300E-11 0.00 0
HO2+NH2 $\rightleftharpoons$HNO+H2O 1.300E-11 0.00 0
HO2+CH3 $\rightleftharpoons$OH+CH3O 3.000E-11 0.00 0
HO2+CH4 $\rightleftharpoons$H2O2+CH3 1.500E-11 0.00 12440
HO2+CH2O $\rightleftharpoons$H2O2+HCO 5.000E-12 0.00 6580
H2O2(+M) $\Rightarrow$OH+OH(+M) 3.000E+14 0.00 24400
Low pressure limit 3.000E-08 0.00 21600
SRI parameters: a=0.5, b=0.0, c=0.0
Enhanced Collision Efficiencies:
N2=0.00
H2O2(+N2) $\Rightarrow$OH+OH(+N2) 3.000E+14 0.00 24400
Low pressure limit 2.000E-07 0.00 22900
SRI parameters: a=0.5, b=0.0, c=0.0
N+O2 $\Rightarrow$NO+O 1.500E-14 1.00 3270
N+OH $\Rightarrow$NO+H 4.700E-11 0.00 0
N+NO $\Rightarrow$N2+O 7.100E-11 0.00 790
N+CN $\Rightarrow$N2+C 3.000E-10 0.00 0
N+NCO $\rightleftharpoons$N2+CO 3.300E-11 0.00 0
NH+O2 $\rightleftharpoons$NO+OH 0.650E-13 0.00 770
NH+O2 $\rightleftharpoons$NO2+H 0.650E-13 0.00 770
NH+O2 $\rightleftharpoons$HNO+O 6.500E-11 0.00 9000
NH+NO $\rightleftharpoons$N2O+H 0.933E-10 0.00 6400
NH+NO $\rightleftharpoons$NNH+O 0.933E-10 0.00 6400
NH+NO $\rightleftharpoons$N2+OH 0.933E-10 0.00 6400
NH2+NO $\rightleftharpoons$N2+H2O 0.792E-12 0.00 -650
NH2+NO $\rightleftharpoons$N2+H+OH 0.108E-12 0.00 -650
NH2+NO $\rightleftharpoons$NNH+OH 0.108E-12 0.00 -650
NH2+NO $\rightleftharpoons$N2O+H2 0.792E-12 0.00 -650
NH3(+M) $\rightleftharpoons$NH2+H(+M) 8.300E+15 0.00 55170
Low pressure limit 7.400E-9 0.0 41560
Troe parameters: a=0.42, T $^{\ast\ast\ast}$=4581, T$^\ast$=102
C+N2 $\Rightarrow$CN+N 8.700E-11 0.00 22600
C+NO $\rightleftharpoons$CN+O 3.200E-11 0.00 0
C+NO $\Rightarrow$CO+N 4.800E-11 0.00 0
CH+O2 $\rightleftharpoons$HCO+O 2.750E-11 0.00 0
CH+O2 $\rightleftharpoons$CO+OH 2.750E-11 0.00 0
CH+H2 $\Rightarrow$CH2+H 2.400E-10 0.00 1760
CH+N2 $\rightleftharpoons$HCN+N 2.600E-12 0.00 9030
CH+NO $\rightleftharpoons$CO+NH 0.667E-10 0.00 0
CH+NO $\rightleftharpoons$CN+OH 0.667E-10 0.00 0
CH+NO $\rightleftharpoons$HCN+O 0.667E-10 0.00 0
CH2+O2 $\rightleftharpoons$CO+H+OH 0.820E-11 0.00 750
CH2+O2 $\rightleftharpoons$CO2+H+H 0.820E-11 0.00 750
CH2+O2 $\rightleftharpoons$CO+H2O 0.820E-11 0.00 750
CH2+O2 $\rightleftharpoons$CO2+H2 0.820E-11 0.00 750
CH2+O2 $\rightleftharpoons$CH2O+O 0.820E-11 0.00 750
CH2+CH2 $\rightleftharpoons$C2H2+H2 0.200E-10 0.00 400
CH2+CH2 $\rightleftharpoons$C2H2+2H 1.800E-10 0.00 400
CH2(S)+AR $\rightleftharpoons$CH2+AR 6.000E-12 0.00 0
CH2(S)+N2 $\rightleftharpoons$CH2+N2 1.000E-11 0.00 0
CH2(S)+CH4 $\rightleftharpoons$CH2+CH4 1.200E-11 0.00 0
CH2(S)+C2H2 $\rightleftharpoons$CH2+C2H2 8.000E-11 0.00 0
CH2(S)+O2 $\rightleftharpoons$CO+H+OH 1.300E-11 0.00 0
CH2(S)+O2 $\rightleftharpoons$CO2+H2 1.300E-11 0.00 0
CH2(S)+O2 $\rightleftharpoons$CO+H2O 1.300E-11 0.00 0
CH2(S)+O2 $\rightleftharpoons$CH2+O2 1.300E-11 0.00 0
CH2(S)+H2 $\Rightarrow$CH3+H 1.200E-10 0.00 0
CH3+M $\rightleftharpoons$CH2+H+M 1.700E-08 0.00 45600
CH3+O2 $\Rightarrow$CH3O+O 2.200E-10 0.00 15800
CH3+O2 $\rightleftharpoons$CH2O+OH 5.500E-13 0.00 4500
CH3+H2 $\Rightarrow$CH4+H 1.140E-20 2.74 4740
CH3+CH2O $\rightleftharpoons$CH4+HCO 1.300E-31 6.10 990
CH4(+M) $\Rightarrow$CH3+H(+M) 2.400E+16 0.00 52800
Low pressure limit 7.8E+23 -8.2 59200
Troe parameters: a=1.0, T $^{\ast\ast\ast}$=0.0, T$^\ast$=1350, T $^{\ast\ast}$=7830
Enhanced Collision Efficiencies:
CH4=0.0
CH4(+CH4) $\Rightarrow$CH3+H(+CH4) 2.400E+16 0.00 52800
Low pressure limit 1.4E-06 0.0 45700
Troe parameters: a=0.69, T $^{\ast\ast\ast}$=90, T$^\ast$=2210
HCO+M $\Rightarrow$H+CO+M 2.600E-10 0.00 7930
HCO+O2 $\rightleftharpoons$CO+HO2 2.500E-12 0.00 0
HCO+O2 $\rightleftharpoons$OH+CO2 2.500E-12 0.00 0
HCO+HCO $\rightleftharpoons$CH2O+CO 5.000E-11 0.00 0
CH2O+M $\rightleftharpoons$H+HCO+M 0.810E+12 -5.54 48660
CH2O+M $\rightleftharpoons$H2+CO+M 1.890E+12 -5.54 48660
CH2OH+O2 $\rightleftharpoons$CH2O+HO2 2.600E-09 -1.00 0
Duplicate Reaction    
CH2OH+O2 $\rightleftharpoons$CH2O+HO2 1.200E-10 0.00 1800
Duplicate Reaction    
CH3O+M $\rightleftharpoons$CH2O+H+M 9.000E-11 0.00 6790
CH3O+O2 $\rightleftharpoons$CH2O+HO2 3.600E-14 0.00 880
CN+O2 $\Rightarrow$NCO+O 1.200E-11 0.00 -210
CN+H2 $\rightleftharpoons$HCN+H 3.200E-20 2.87 820
CN+H2O $\Rightarrow$HCN+OH 0.650E-11 0.00 3750
CN+H2O $\rightleftharpoons$HOCN+H 0.650E-11 0.00 3750
CN+CH4 $\rightleftharpoons$HCN+CH3 1.500E-19 2.64 -150
NCO+M $\rightleftharpoons$N+CO+M 1.700E-09 0.00 23500
NCO+NO $\rightleftharpoons$N2O+CO 0.767E-06 -1.73 380
NCO+NO $\rightleftharpoons$N2+CO2 0.767E-06 -1.73 380
NCO+NO $\rightleftharpoons$N2+CO+O 0.767E-06 -1.73 380
C2H+O2 $\rightleftharpoons$CO2+CH 0.750E-11 0.00 0
C2H+O2 $\rightleftharpoons$2CO+H 0.750E-11 0.00 0
C2H+O2 $\rightleftharpoons$CO+HCO 0.750E-11 0.00 0
C2H+H2 $\Rightarrow$C2H2+H 1.800E-11 0.00 1090
HCCO+O2 $\rightleftharpoons$CO2+HCO 0.675E-12 0.00 430
HCCO+O2 $\rightleftharpoons$2CO+OH 0.675E-12 0.00 430
HCCO+O2 $\rightleftharpoons$C2O+HO2 0.675E-12 0.00 430


next up previous contents
Next: [Frenklach et al. (1995)] Up: Reaction Mechanisms Previous: [Allen et al. (1995)]
Joe E. Shepherd
2000-01-17