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Next: [Baulch et al. (1994a)] Up: Reaction Mechanisms Previous: Reaction Mechanisms

[Allen et al. (1995)]

[Allen et al. (1995)] uses a fall-off relation that is a special case of the SRI form available in the Sandia package, when Fc is constant. In this case, the package parameters are given by a = Fc, b = 0, c = 0, and d and e are not used. A couple of reactions specify temperature dependent Fc that can not be handled exactly by the SRI form. In these cases, any optimum approximate match will be appropriate over a certain temperature range. For lack of a better criteria, an exact match at 0 K has been applied to derive software parameters.

Reaction A (cm-moles-sec-K) n E (cal/mole)
       
H+O2 $\rightleftharpoons$O+OH 1.910E+14 0.00 16440
O+H2 $\rightleftharpoons$H+OH 5.060E+04 2.67 6290
OH+H2 $\rightleftharpoons$H2O+H 2.160E+08 1.51 3430
H2O+O $\rightleftharpoons$OH+OH 2.970E+06 2.02 13400
H2+M $\rightleftharpoons$H+H+M 4.570E+19 -1.40 104400
Enhanced Collision Efficiencies:
H2O=12.0, H2=2.5, AR=0.0
H2+AR $\rightleftharpoons$H+H+AR 5.840E+18 -1.10 104400
O+O+M $\rightleftharpoons$O2+M 6.170E+15 -0.50 0
Enhanced Collision Efficiencies:
H2O=12.0, H2=2.5, AR=0.0
O+O+AR $\rightleftharpoons$O2+AR 1.890E+13 0.00 -1790
H+O+M $\rightleftharpoons$OH+M 4.720E+18 -1.00 0
Enhanced Collision Efficiencies:
H2O=12.0, H2=2.5, AR=0.75
OH+H+M $\rightleftharpoons$H2O+M 2.210E+22 -2.00 0
Enhanced Collision Efficiencies:
H2O=12.0, H2=2.5, AR=0.0
OH+H+AR $\rightleftharpoons$H2O+AR 8.410E+21 -2.00 0
H+O2(+M) $\rightleftharpoons$HO2(+M) 4.520E+13 0.00 0
Low pressure limit 6.70E+19 -1.42 0.0
SRI parameters: a=1.0, b=0.0, c=0.0
Enhanced Collision Efficiencies:
H2O=12.0, H2=2.5, AR=0.0
H+O2(+AR) $\rightleftharpoons$HO2(+AR) 4.520E+13 0.00 0
Low pressure limit 1.49E+15 0.00 -1000.0
SRI parameters: a=1.0, b=0.0, c=0.0
HO2+H $\rightleftharpoons$H2+O2 6.620E+13 0.00 2130
HO2+H $\rightleftharpoons$OH+OH 1.690E+14 0.0 874
HO2+O $\rightleftharpoons$O2+OH 1.750E+13 0.0 -397
HO2+OH $\rightleftharpoons$H2O+O2 1.900E+16 -1.0 0
HO2+HO2 $\rightleftharpoons$H2O2+O2 4.200E+14 0.0 11980
Duplicate Reaction    
HO2+HO2 $\rightleftharpoons$H2O2+O2 1.300E+11 0.0 -1629
Duplicate Reaction    
H2O2(+M) $\rightleftharpoons$OH+OH(+M) 2.950E+14 0.0 48400
Low pressure limit 1.20E+17 0.0 45500
SRI parameters: a=0.5, b=0.0, c=0.0
Enhanced Collision Efficiencies:
H2O=12.0, H2=2.5, AR=0.0
H2O2(+AR) $\rightleftharpoons$OH+OH(+AR) 2.950E+14 0.0 48400
Low pressure limit 1.90E+16 0.0 43000
SRI parameters: a=0.5, b=0.0, c=0.0
H2O2+H $\rightleftharpoons$H2O+OH 1.000E+13 0.0 3590
H2O2+H $\rightleftharpoons$HO2+H2 4.820E+13 0.0 7950
H2O2+O $\rightleftharpoons$OH+HO2 9.640E+06 2.0 3970
H2O2+OH $\rightleftharpoons$H2O+HO2 1.000E+12 0.0 0
Duplicate Reaction    
H2O2+OH $\rightleftharpoons$H2O+HO2 5.800E+14 0.0 9560
Duplicate Reaction    
NO+H2 $\rightleftharpoons$HNO+H 1.390E+13 0.0 56530
NO+O(+M) $\rightleftharpoons$NO2(+M) 1.300E+15 -0.75 0
Low pressure limit 4.720E+24 -2.87 1551
SRI parameters: a=0.95, b=0.0, c=0.0
Enhanced Collision Efficiencies:
AR=0.0
NO+O(+AR) $\rightleftharpoons$NO2(+AR) 1.300E+15 -0.75 0
Low pressure limit 7.560E+19 -1.41 0
SRI parameters: a=0.95, b=0.0, c=0.0
NO+H(+M) $\rightleftharpoons$HNO(+M) 1.520E+15 -0.41 0
Low pressure limit 8.96E+19 -1.32 735.2
SRI parameters: a=0.82, b=0.0, c=0.0
Enhanced Collision Efficiencies:
AR=0.75
NO+OH(+M) $\rightleftharpoons$HONO(+M) 1.990E+12 -0.05 -721
Low pressure limit 5.08E+23 -2.51 -67.6
SRI parameters: a=0.62, b=0.0, c=0.0
Enhanced Collision Efficiencies:
AR=0.75
NO2+H2 $\rightleftharpoons$HONO+H 3.210E+12 0.0 28810
NO2+O $\rightleftharpoons$O2+NO 3.910E+12 0.0 -238
NO2+O(+M) $\rightleftharpoons$NO3(+M) 1.330E+13 0.0 0
Low pressure limit 1.49E+28 -4.08 2467
SRI parameters: a=0.79, b=0.0, c=0.0
Enhanced Collision Efficiencies:
AR=0.75
NO2+H $\rightleftharpoons$NO+OH 1.320E+14 0.0 362
NO2+OH(+M) $\rightleftharpoons$HNO3(+M) 2.410E+13 0.0 0
Low pressure limit 6.42E+32 -5.49 2350
SRI parameters: a=0.725, b=0.0, c=0.0
Enhanced Collision Efficiencies:
AR=0.75
NO2+OH $\rightleftharpoons$HO2+NO 1.810E+13 0.0 6676
NO2+NO2 $\rightleftharpoons$NO3+NO 9.640E+09 0.73 20920
NO2+NO2 $\rightleftharpoons$2NO+O2 1.630E+12 0.0 26120
NH+O2 $\rightleftharpoons$HNO+O 3.890E+13 0.0 17890
NH+O2 $\rightleftharpoons$NO+OH 7.600E+10 0.0 1530
NH+O $\rightleftharpoons$NO+H 5.500E+13 0.0 0
NH+OH $\rightleftharpoons$HNO+H 2.000E+13 0.0 0
NH+NO $\rightleftharpoons$N2O+H 2.940E+14 -0.4 0
Duplicate Reaction    
NH+NO $\rightleftharpoons$N2O+H -2.160E+13 -0.23 0
Duplicate Reaction    
NH+NO $\rightleftharpoons$N2+OH 2.160E+13 -0.23 0
NH+NO2 $\rightleftharpoons$NO+HNO 1.000E+11 0.5 4000
NH+NH $\rightleftharpoons$N2+H+H 5.100E+13 0.0 0
HNO+O $\rightleftharpoons$OH+NO 1.810E+13 0.0 0
HNO+OH $\rightleftharpoons$H2O+NO 4.820E+13 0.0 993.5
HNO+NO $\rightleftharpoons$N2O+OH 2.000E+12 0.0 26000
HNO+NO2 $\rightleftharpoons$HONO+NO 6.020E+11 0.0 1987
HNO+HNO $\rightleftharpoons$H2O+N2O 8.510E+08 0.0 3080
HONO+O $\rightleftharpoons$OH+NO2 1.200E+13 0.0 5961
HONO+OH $\rightleftharpoons$H2O+NO2 1.260E+10 1.0 135.1
N2O(+M) $\rightleftharpoons$N2+O(+M) 7.910E+10 0.0 56020
Low pressure limit 9.13E+14 0.0 57690
SRI parameters: a=1.0, b=0.0, c=0.0
Enhanced Collision Efficiencies:
AR=0.63, H2O=7.5
N2O+O $\rightleftharpoons$O2+N2 1.000E+14 0.0 28000
N2O+O $\rightleftharpoons$2NO 1.000E+14 0.0 28000
N2O+H $\rightleftharpoons$N2+OH 2.530E+10 0.0 4550
Duplicate Reaction    
N2O+H $\rightleftharpoons$N2+OH 2.230E+14 0.0 16750
Duplicate Reaction    
N2O+NO $\rightleftharpoons$NO2+N2 1.000E+14 0.0 50000

next up previous contents
Next: [Baulch et al. (1994a)] Up: Reaction Mechanisms Previous: Reaction Mechanisms
Joe E. Shepherd
2000-01-17