This appendix contains the reaction mechanism used for all SENKIN
calculations presented within this thesis.
The data is formatted as a chem.inp file for use by the Chemkin interpreter file, as discussed in
Sections 4.4 and 4.5).
!***************************************************************************
!* *
!* H/C/O/S SPECIES COMBINED
REACTION MECHANISM *
!* *
!***************************************************************************
ELEMENTS
O H
C S
END
SPECIES
H2 CH4
C2H2 C2H4 C2H6
O2 H2O H2O2
CO CO2
CH2O CH2CO
C H CH
CH2 CH2(S) CH3
C2H C2H3
C2H5 O
OH HO2 HCO
CH3O CH2OH HCCO CH2HCO
S
SH H2S
SO SO2 SO3
HSO2 HOSO HOSO2
S2 CS
COS HSO
HOS HSOH H2SO
HOSHO HS2 H2S2
SO2* CH3OH
HCCOH CH3SH
CH3S CH2S HCS
CS2
END
REACTIONS
!----------------------------------------------------------------------------
!
! GRI-Mech 3.0 Reactions
!
!----------------------------------------------------------------------------
2O+M<=>O2+M 1.200E+17 -1.000 .00
H2/
2.40/ H2O/15.40/ CH4/ 2.00/ CO/ 1.75/ CO2/ 3.60/ C2H6/ 3.00/
O+H+M<=>OH+M 5.000E+17 -1.000 .00
H2/2.00/
H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/
O+H2<=>H+OH 3.870E+04 2.700
6260.00
O+HO2<=>OH+O2 2.000E+13 .000 .00
O+H2O2<=>OH+HO2 9.630E+06 2.000
4000.00
O+CH<=>H+CO 5.700E+13 .000 .00
O+CH2<=>H+HCO 8.000E+13 .000 .00
O+CH2(S)<=>H2+CO 1.500E+13 .000 .00
O+CH2(S)<=>H+HCO 1.500E+13 .000 .00
O+CH3<=>H+CH2O 5.060E+13 .000 .00
O+CH4<=>OH+CH3 1.020E+09 1.500
8600.00
O+CO(+M)<=>CO2(+M) 1.800E+10 .000
2385.00
LOW/ 6.020E+14 .000 3000.00/
H2/2.00/
O2/6.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/3.50/ C2H6/3.00/
O+HCO<=>OH+CO 3.000E+13 .000 .00
O+HCO<=>H+CO2 3.000E+13 .000 .00
O+CH2O<=>OH+HCO 3.900E+13 .000
3540.00
O+CH2OH<=>OH+CH2O 1.000E+13 .000 .00
O+CH3O<=>OH+CH2O 1.000E+13 .000 .00
O+CH3OH<=>OH+CH2OH 3.880E+05 2.500
3100.00
O+CH3OH<=>OH+CH3O 1.300E+05 2.500
5000.00
O+C2H<=>CH+CO 5.000E+13 .000 .00
O+C2H2<=>H+HCCO 1.350E+07 2.000
1900.00
O+C2H2<=>OH+C2H 4.600E+19 -1.410
28950.00
O+C2H2<=>CO+CH2 6.940E+06 2.000
1900.00
O+C2H3<=>H+CH2CO 3.000E+13 .000 .00
O+C2H4<=>CH3+HCO 1.250E+07 1.830
220.00
O+C2H5<=>CH3+CH2O 2.240E+13 .000 .00
O+C2H6<=>OH+C2H5 8.980E+07
1.920 5690.00
O+HCCO<=>H+2CO 1.000E+14 .000 .00
O+CH2CO<=>OH+HCCO 1.000E+13 .000
8000.00
O+CH2CO<=>CH2+CO2 1.750E+12 .000
1350.00
O2+CO<=>O+CO2 2.500E+12 .000
47800.00
O2+CH2O<=>HO2+HCO 1.000E+14 .000
40000.00
H+O2+M<=>HO2+M 2.800E+18 -.860 .00
O2/
.00/ H2O/ .00/ CO/ .75/ CO2/1.50/ C2H6/1.50/
H+2O2<=>HO2+O2 2.080E+19 -1.240 .00
H+O2+H2O<=>HO2+H2O 11.26E+18 -.760 .00
H+O2<=>O+OH 2.650E+16 -.6707
17041.00
2H+M<=>H2+M 1.000E+18
-1.000 .00
H2/
.00/ H2O/ .00/ CH4/2.00/ CO2/ .00/ C2H6/3.00/
2H+H2<=>2H2 9.000E+16 -.600 .00
2H+H2O<=>H2+H2O 6.000E+19 -1.250 .00
2H+CO2<=>H2+CO2 5.500E+20
-2.000 .00
H+OH+M<=>H2O+M 2.200E+22 -2.000 .00
H2/
.73/ H2O/3.65/ CH4/2.00/ C2H6/3.00/
H+HO2<=>O+H2O 3.970E+12 .000
671.00
H+HO2<=>O2+H2 4.480E+13
.000 1068.00
H+HO2<=>2OH 0.840E+14 .000
635.00
H+H2O2<=>HO2+H2 1.210E+07 2.000
5200.00
H+H2O2<=>OH+H2O 1.000E+13 .000
3600.00
H+CH<=>C+H2 1.650E+14 .000 .00
H+CH2(+M)<=>CH3(+M) 6.000E+14 .000 .00
LOW
/ 1.040E+26 -2.760
1600.00/
TROE/
.5620 91.00 5836.00
8552.00/
H2/2.00/
H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/
H+CH2(S)<=>CH+H2 3.000E+13 .000 .00
H+CH3(+M)<=>CH4(+M) 13.90E+15 -.534
536.00
LOW
/ 2.620E+33 -4.760
2440.00/
TROE/
.7830 74.00 2941.00
6964.00 /
H2/2.00/
H2O/6.00/ CH4/3.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/
H+CH4<=>CH3+H2 6.600E+08 1.620
10840.00
H+HCO(+M)<=>CH2O(+M) 1.090E+12 .480
-260.00
LOW
/ 2.470E+24 -2.570
425.00/
TROE/
.7824 271.00 2755.00
6570.00 /
H2/2.00/
H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/
H+HCO<=>H2+CO 7.340E+13 .000 .00
H+CH2O(+M)<=>CH2OH(+M) 5.400E+11 .454
3600.00
LOW
/ 1.270E+32 -4.820
6530.00/
TROE/
.7187 103.00 1291.00
4160.00 /
H2/2.00/
H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/
H+CH2O(+M)<=>CH3O(+M) 5.400E+11 .454
2600.00
LOW
/ 2.200E+30 -4.800
5560.00/
TROE/
.7580 94.00 1555.00
4200.00 /
H2/2.00/
H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/
H+CH2O<=>HCO+H2 5.740E+07 1.900
2742.00
H+CH2OH(+M)<=>CH3OH(+M) 1.055E+12 .500
86.00
LOW / 4.360E+31
-4.650 5080.00/
TROE/
.600 100.00 90000.0
10000.0 /
H2/2.00/
H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/
H+CH2OH<=>H2+CH2O 2.000E+13 .000 .00
H+CH2OH<=>OH+CH3 1.650E+11
.650 -284.00
H+CH2OH<=>CH2(S)+H2O 3.280E+13 -.090
610.00
H+CH3O(+M)<=>CH3OH(+M) 2.430E+12 .515
50.00
LOW
/ 4.660E+41 -7.440
14080.0/
TROE/
.700 100.00 90000.0 10000.00 /
H2/2.00/
H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/
H+CH3O<=>H+CH2OH 4.150E+07 1.630
1924.00
H+CH3O<=>H2+CH2O 2.000E+13 .000 .00
H+CH3O<=>OH+CH3 1.500E+12 .500
-110.00
H+CH3O<=>CH2(S)+H2O 2.620E+14 -.230
1070.00
H+CH3OH<=>CH2OH+H2 1.700E+07 2.100
4870.00
H+CH3OH<=>CH3O+H2 4.200E+06 2.100
4870.00
H+C2H(+M)<=>C2H2(+M) 1.000E+17 -1.000 .00
LOW
/ 3.750E+33 -4.800
1900.00/
TROE/
.6464 132.00 1315.00
5566.00 /
H2/2.00/
H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/
H+C2H2(+M)<=>C2H3(+M) 5.600E+12 .000
2400.00
LOW
/ 3.800E+40 -7.270
7220.00/
TROE/
.7507 98.50 1302.00
4167.00 /
H2/2.00/
H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/
H+C2H3(+M)<=>C2H4(+M) 6.080E+12 .270
280.00
LOW
/ 1.400E+30 -3.860
3320.00/
TROE/
.7820 207.50 2663.00
6095.00 /
H2/2.00/
H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/
H+C2H3<=>H2+C2H2 3.000E+13 .000 .00
H+C2H4(+M)<=>C2H5(+M) 0.540E+12 .454 1820.00
LOW
/ 0.600E+42 -7.620
6970.00/
TROE/
.9753 210.00 984.00
4374.00 /
H2/2.00/
H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/
H+C2H4<=>C2H3+H2 1.325E+06 2.530
12240.00
H+C2H5(+M)<=>C2H6(+M) 5.210E+17 -.990
1580.00
LOW
/ 1.990E+41 -7.080
6685.00/
TROE/
.8422 125.00 2219.00
6882.00 /
H2/2.00/
H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/
H+C2H5<=>H2+C2H4 2.000E+12 .000 .00
H+C2H6<=>C2H5+H2 1.150E+08 1.900
7530.00
H+HCCO<=>CH2(S)+CO 1.000E+14 .000 .00
H+CH2CO<=>HCCO+H2 5.000E+13 .000
8000.00
H+CH2CO<=>CH3+CO 1.130E+13
.000 3428.00
H+HCCOH<=>H+CH2CO 1.000E+13 .000 .00
H2+CO(+M)<=>CH2O(+M) 4.300E+07 1.500
79600.00
LOW
/ 5.070E+27 -3.420
84350.00/
TROE/
.9320 197.00 1540.00 10300.00 /
H2/2.00/
H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/
OH+H2<=>H+H2O 2.160E+08 1.510
3430.00
2OH(+M)<=>H2O2(+M) 7.400E+13 -.370 .00
LOW
/ 2.300E+18 -.900 -1700.00/
TROE/
.7346 94.00 1756.00
5182.00 /
H2/2.00/
H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/
2OH<=>O+H2O 3.570E+04 2.400
-2110.00
OH+HO2<=>O2+H2O 1.450E+13 .000
-500.00
DUPLICATE
OH+H2O2<=>HO2+H2O 2.000E+12 .000
427.00
DUPLICATE
OH+H2O2<=>HO2+H2O 1.700E+18 .000
29410.00
DUPLICATE
OH+C<=>H+CO 5.000E+13 .000 .00
OH+CH<=>H+HCO 3.000E+13 .000 .00
OH+CH2<=>H+CH2O 2.000E+13 .000 .00
OH+CH2<=>CH+H2O 1.130E+07 2.000
3000.00
OH+CH2(S)<=>H+CH2O 3.000E+13 .000 .00
OH+CH3(+M)<=>CH3OH(+M) 2.790E+18 -1.430
1330.00
LOW
/ 4.000E+36 -5.920
3140.00/
TROE/
.4120 195.0 5900.00
6394.00/
H2/2.00/
H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/
OH+CH3<=>CH2+H2O 5.600E+07 1.600
5420.00
OH+CH3<=>CH2(S)+H2O 6.440E+17 -1.340
1417.00
OH+CH4<=>CH3+H2O 1.000E+08 1.600
3120.00
OH+CO<=>H+CO2 4.760E+07 1.228
70.00
OH+HCO<=>H2O+CO 5.000E+13 .000 .00
OH+CH2O<=>HCO+H2O 3.430E+09 1.180
-447.00
OH+CH2OH<=>H2O+CH2O 5.000E+12 .000 .00
OH+CH3O<=>H2O+CH2O 5.000E+12
.000 .00
OH+CH3OH<=>CH2OH+H2O 1.440E+06 2.000
-840.00
OH+CH3OH<=>CH3O+H2O 6.300E+06 2.000
1500.00
OH+C2H<=>H+HCCO 2.000E+13 .000 .00
OH+C2H2<=>H+CH2CO 2.180E-04 4.500
-1000.00
OH+C2H2<=>H+HCCOH 5.040E+05 2.300
13500.00
OH+C2H2<=>C2H+H2O 3.370E+07 2.000
14000.00
OH+C2H2<=>CH3+CO 4.830E-04 4.000
-2000.00
OH+C2H3<=>H2O+C2H2 5.000E+12 .000 .00
OH+C2H4<=>C2H3+H2O 3.600E+06 2.000
2500.00
OH+C2H6<=>C2H5+H2O 3.540E+06 2.120
870.00
OH+CH2CO<=>HCCO+H2O 7.500E+12 .000
2000.00
2HO2<=>O2+H2O2 1.300E+11 .000
-1630.00
DUPLICATE
2HO2<=>O2+H2O2 4.200E+14 .000
12000.00
DUPLICATE
HO2+CH2<=>OH+CH2O 2.000E+13 .000 .00
HO2+CH3<=>O2+CH4 1.000E+12 .000 .00
HO2+CH3<=>OH+CH3O 3.780E+13 .000 .00
HO2+CO<=>OH+CO2 1.500E+14 .000
23600.00
HO2+CH2O<=>HCO+H2O2 5.600E+06 2.000
12000.00
C+O2<=>O+CO 5.800E+13 .000
576.00
C+CH2<=>H+C2H 5.000E+13 .000 .00
C+CH3<=>H+C2H2 5.000E+13 .000 .00
CH+O2<=>O+HCO 6.710E+13 .000 .00
CH+H2<=>H+CH2 1.080E+14 .000
3110.00
CH+H2O<=>H+CH2O 5.710E+12 .000
-755.00
CH+CH2<=>H+C2H2 4.000E+13
.000 .00
CH+CH3<=>H+C2H3 3.000E+13 .000 .00
CH+CH4<=>H+C2H4 6.000E+13 .000 .00
CH+CO(+M)<=>HCCO(+M) 5.000E+13 .000 .00
LOW
/ 2.690E+28 -3.740
1936.00/
TROE/
.5757 237.00 1652.00
5069.00 /
H2/2.00/
H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/
CH+CO2<=>HCO+CO 1.900E+14 .000
15792.00
CH+CH2O<=>H+CH2CO 9.460E+13
.000 -515.00
CH+HCCO<=>CO+C2H2 5.000E+13 .000 .00
CH2+O2=>OH+H+CO 5.000E+12 .000
1500.00
CH2+H2<=>H+CH3 5.000E+05 2.000
7230.00
2CH2<=>H2+C2H2 1.600E+15 .000
11944.00
CH2+CH3<=>H+C2H4 4.000E+13 .000 .00
CH2+CH4<=>2CH3 2.460E+06 2.000
8270.00
CH2+CO(+M)<=>CH2CO(+M) 8.100E+11 .500
4510.00
LOW
/ 2.690E+33 -5.110
7095.00/
TROE/
.5907 275.00 1226.00
5185.00 /
H2/2.00/
H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/
CH2+HCCO<=>C2H3+CO 3.000E+13 .000 .00
CH2(S)+O2<=>H+OH+CO 2.800E+13 .000 .00
CH2(S)+O2<=>CO+H2O 1.200E+13 .000 .00
CH2(S)+H2<=>CH3+H 7.000E+13 .000 .00
CH2(S)+H2O(+M)<=>CH3OH(+M) 4.820E+17 -1.160
1145.00
LOW
/ 1.880E+38 -6.360
5040.00/
TROE/
.6027 208.00 3922.00
10180.0 /
H2/2.00/
H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/
CH2(S)+H2O<=>CH2+H2O 3.000E+13 .000 .00
CH2(S)+CH3<=>H+C2H4 1.200E+13 .000
-570.00
CH2(S)+CH4<=>2CH3 1.600E+13 .000
-570.00
CH2(S)+CO<=>CH2+CO 9.000E+12 .000 .00
CH2(S)+CO2<=>CH2+CO2 7.000E+12 .000 .00
CH2(S)+CO2<=>CO+CH2O 1.400E+13 .000 .00
CH2(S)+C2H6<=>CH3+C2H5 4.000E+13 .000
-550.00
CH3+O2<=>O+CH3O 3.560E+13 .000
30480.00
CH3+O2<=>OH+CH2O 2.310E+12
.000 20315.00
CH3+H2O2<=>HO2+CH4 2.450E+04 2.470
5180.00
2CH3(+M)<=>C2H6(+M) 6.770E+16 -1.180
654.00
LOW
/ 3.400E+41 -7.030
2762.00/
TROE/
.6190 73.20 1180.00
9999.00 /
H2/2.00/
H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/
2CH3<=>H+C2H5 6.840E+12 .100
10600.00
CH3+HCO<=>CH4+CO 2.648E+13 .000 .00
CH3+CH2O<=>HCO+CH4 3.320E+03
2.810 5860.00
CH3+CH3OH<=>CH2OH+CH4 3.000E+07 1.500
9940.00
CH3+CH3OH<=>CH3O+CH4 1.000E+07 1.500
9940.00
CH3+C2H4<=>C2H3+CH4 2.270E+05 2.000
9200.00
CH3+C2H6<=>C2H5+CH4 6.140E+06 1.740
10450.00
HCO+H2O<=>H+CO+H2O 1.500E+18 -1.000
17000.00
HCO+M<=>H+CO+M 1.870E+17 -1.000
17000.00
H2/2.00/
H2O/ .00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/
HCO+O2<=>HO2+CO 13.45E+12 .000
400.00
CH2OH+O2<=>HO2+CH2O 1.800E+13 .000
900.00
CH3O+O2<=>HO2+CH2O 4.280E-13 7.600
-3530.00
C2H+O2<=>HCO+CO 1.000E+13 .000 -755.00
C2H+H2<=>H+C2H2 5.680E+10 0.900
1993.00
C2H3+O2<=>HCO+CH2O 4.580E+16 -1.390
1015.00
C2H4(+M)<=>H2+C2H2(+M) 8.000E+12 .440
86770.00
LOW
/ 1.580E+51 -9.300
97800.00/
TROE/
.7345 180.00 1035.00
5417.00 /
H2/2.00/
H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/
C2H5+O2<=>HO2+C2H4 8.400E+11 .000
3875.00
HCCO+O2<=>OH+2CO 3.200E+12 .000
854.00
2HCCO<=>2CO+C2H2 1.000E+13 .000 .00
O+CH3=>H+H2+CO 3.370E+13 .000 .00
OH+HO2<=>O2+H2O 0.500E+16 .000
17330.00
DUPLICATE
OH+CH3=>H2+CH2O 8.000E+09 .500
-1755.00
CH+H2(+M)<=>CH3(+M) 1.970E+12 .430
-370.00
LOW/ 4.820E+25 -2.80 590.0 /
TROE/ .578
122.0 2535.0 9365.0 /
H2/2.00/
H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/
CH2+O2=>2H+CO2 5.800E+12 .000
1500.00
CH2+O2<=>O+CH2O 2.400E+12 .000
1500.00
CH2+CH2=>2H+C2H2 2.000E+14 .000
10989.00
CH2(S)+H2O=>H2+CH2O 6.820E+10
.250 -935.00
C2H3+O2<=>HO2+C2H2 1.337E+06 1.610
-384.00
!--------------------------------------------------------------------------
!
! Leeds Combined Methane
Combustion Mechanism
!
!--------------------------------------------------------------------------
H2S+M
<=> S+H2+M 1.600E+24 -2.61 88764.28
SO2/10/ H2O/10/
H2S+O <=> SH+OH 7.500E+07 1.75 2888.09
H2S+OH
<=> SH+H2O 2.700E+12 0.00 0.00
H2S+S
<=> HS2+H 2.000E+13 0.00 7371.43
SH+O
<=> H+SO 1.000E+14 0.00 0.00
SH+OH
<=> S+H2O 1.000E+13 0.00 0.00
SH+HO2
<=> HSO+OH 1.000E+12 0.00 0.00
SH+O2
<=> HSO+O 1.900E+13 0.00 17857.15
S+OH
<=> H+SO 4.000E+13 0.00 0.00
S+O2
<=> SO+O 5.200E+06 1.81 -1195.24
SH+S
<=> S2+H 3.000E+13 0.00 0.00
S2+M
<=> 2S+M 4.800E+13 0.00 76709.52
S2+H+M
<=> HS2+M 1.000E+16 0.00 0.00
S2+O
<=> SO+S 1.000E+13 0.00 0.00
HS2+H
<=> S2+H2 1.200E+07 2.1 697.62
HS2+O
<=> S2+OH 7.500E+07 1.75 2888.09
HS2+OH
<=> S2+H2O 2.700E+12 0.00 0.00
HS2+S
<=> S2+SH 2.000E+13 0.00 7371.43
HS2+H+M
<=> H2S2+M 1.000E+16 0.00 0.00
H2S2+H
<=> HS2+H2 1.200E+07 2.1 697.62
H2S2+O
<=> HS2+OH 7.500E+07 1.75 2888.09
H2S2+OH
<=> HS2+H2O 2.700E+12 0.00 0.00
H2S2+S
<=> HS2+SH 2.000E+13 0.00 7371.43
SO3+H
<=> HOSO+O 2.500E+05 2.92 50111.9
SO3+O
<=> SO2+O2 2.000E+12 0.00 19923.81
SO3+SO
<=> 2SO2 1.000E+12 0.00 9961.91
SO+O(+M)
<=> SO2(+M) 3.200E+13 0.00 0.00
SO2/10/ H2O/10/
LOW /
3.308E-27 -1.54 0.00 /
TROE / 0.5500 1.0E-30 1.0E+30 /
SO2+O(+M)
<=> SO3(+M) 9.200E+10 0.00 2376.18
SO2/10/ H2O/10/
LOW /
1.103E-19 -4.00 2642.53 /
SO2+OH(+M)
<=> HOSO2(+M) 7.200E+12 0.00 711.9
SO2/10/ H2O/10/
LOW /
1.240E-22 -3.30 359.63 /
TROE / 0.7000 1.0E-30 1.0E+30 /
SO2+OH
<=> HOSO+O 3.900E+08 1.89 75714.29
SO2+OH
<=> SO3+H 4.900E+02 2.69 23759.53
SO2+CO
<=> SO+CO2 2.700E+12 0.00 48119.06
SO2*+M
<=> SO2+M 1.300E+14 0.00 3585.71
SO2*+SO2
<=> SO3+SO 2.600E+12 0.00 2421.43
SO+M
<=> S+O+M 4.000E+14 0.00 106597.61
SO+H+M
<=> HSO+M 5.000E+15 0.00 0.00
SO2/10/ H2O/10/
SO+OH(+M)
<=> HOSO(+M) 1.600E+12 0.5 -397.63
SO2/10/ H2O/10/
LOW /
2.619E-20 -3.48 488.33 /
SO+OH
<=> SO2+H 1.077E+17 -1.35 0.00
SO+O2
<=> SO2+O 7.600E+03 2.37 2959.53
2SO
<=> SO2+S 2.000E+12 0.00 3985.71
HSO+H
<=> HSOH 2.500E+20 -3.14 916.66
HSO+H
<=> SH+OH 4.900E+19 -1.86 1554.76
HSO+H
<=> S+H2O 1.600E+09 1.37 -338.1
HSO+H
<=> H2SO 1.800E+17 -2.47 50
HSO+H
<=> H2S+O 1.100E+06 1.03 10361.9
HSO+H
<=> SO+H2 1.000E+13 0.00 0.00
HSO+O+M
<=> HSO2+M 1.100E+19 -1.73 -50
HSO+O
<=> SO2+H 4.500E+14 -0.4 0.00
HSO+O+M
<=> HOSO+M 6.900E+19 -1.61 1583.34
HSO+O
<=> O+HOS 4.800E+08
1.02 5319.04
HSO+O
<=> OH+SO 1.400E+13 0.15 300
HSO+OH
<=> HOSHO 5.200E+28 -5.44 3157.14
HSO+OH
<=> HOSO+H 5.300E+07 1.57 3735.72
HSO+OH
<=> SO+H2O 1.700E+09
1.03 469.05
HSO+O2
<=> SO2+OH 1.000E+12 0.00 9961.91
HSOH
<=> SH+OH 2.800E+39 -8.75
74916.66
HSOH
<=> S+H2O 5.800E+29 -5.6 54295.23
HSOH
<=> H2S+O 9.800E+16 -3.4 86173.8
H2SO
<=> H2S+O 4.900E+28 -6.66 71430.96
HOSO(+M)
<=> H+SO2(+M) 1.700E+10 0.8 46757.14
SO2/10/ H2O/10/
LOW /
2.490E+07 -4.53 24749.82 /
TROE / 0.3000 1.0E-30 1.0E+30 /
HOSO(+M)
<=> HSO2(+M) 1.000E+09 1.03 49811.91
SO2/10/ H2O/10/
LOW /
2.823E+11 -5.64 27880.68 /
TROE / 0.4000 1.0E-30 1.0E+30 /
HOSO+M
<=> O+HOS+M 2.500E+30 -4.80 118552.37
HOSO+H
<=> SO2+H2 3.000E+13 0.00 0.00
HOSO+H
<=> SO+H2O 6.300E-10 6.29 -1892.86
HOSO+OH
<=> SO2+H2O 1.000E+12 0.00 0.00
HOSO+O2
<=> HO2+SO2 1.000E+12 0.00 995.25
HSO2+H
<=> SO2+H2 3.000E+13
0.00 0.00
HSO2+OH
<=> SO2+H2O 1.000E+13 0.00 0.00
HSO2+O2
<=> HO2+SO2 1.000E+13 0.00 0.00
HSO2(+M)
<=> H+SO2(+M) 2.000E+11 0.90 18290.48
SO2/10/ H2O/10/
LOW /
5.811E+01 -3.29 9612.70 /
HOSO2
<=> HOSO+O 5.400E+18 -2.34 105899.99
HOSO2
<=> SO3+H 1.400E+18 -2.91 54692.86
HOSO2+H
<=> SO2+H2O 1.000E+12 0.00 0.00
HOSO2+O
<=> SO3+OH 5.000E+12 0.00 0.00
HOSO2+OH
<=> SO3+H2O 1.000E+12 0.00 0.00
HOSO2+O2
<=> HO2+SO3 7.800E+11 0.00 652.37
HOSHO
<=> HOSO+H 6.400E+30 -5.89 73521.43
HOSHO
<=> SO+H2O 1.200E+24 -3.59 59276.19
HOSHO+H
<=> HOSO+H2 1.000E+12 0.00 0.00
HOSHO+O
<=> HOSO+OH 5.000E+12 0.00 0.00
HOSHO+OH
<=> HOSO+H2O 1.000E+12 0.00 0.00
C+SO2
<=> CO+SO 4.156E+13 0.00 0.00
HOSO2+H
<=> SO3+H2 1.000E+12 0.00 0.00
S+OH
<=> SH+O 6.300E+11 0.50 7978.57
C+H2S
<=> CH+SH 1.200E+14 0.00 8809.51
O+COS
<=> CO+SO 1.930E+13 0.00 4609.52
O+CS
<=> CO+S 1.626E+14 0.00 1504.75
COS+M
<=> CO+S+M 1.430E+14 0.00 60771.42
O+COS
<=> CO2+S 5.000E+13 0.00 10947.62
SH+O2
<=> SO+OH 1.000E+12 0.00 9961.91
CH+SO
<=> CO+SH 1.000E+13 0.00 0.00
SO3+S
<=> SO+SO2 5.120E+11 0.00 0.00!
!
!----------------------------------------------------------------------------
!
! C-S Linking
Mechanism
!
!
---------------------Estimated S-C coupling reactions ---------------------
!H2S
Break-up
!
H2S<=>SH+H 7.632E+14 0.00
82155.00
H2S+H<=>SH+H2 1.078E+13 0.00 2969.67
CH3+H2S<=>SH+CH4 1.259E+11 0.00
2269.00
!
!CS
coupling
!
CH3+SH<=>CH3SH 9.998E+12
0.00 0.00
SH+CH3<=>H2+CH2S 1.018E+12 .00
0.00
!
!----------------------H-radical
mediated steps-------------------
!
H+CH3SH<=>CH3+H2S 6.926E+12 0.00
1664.00
H+CH3SH<=>CH3S+H2 2.903E+13 0.00
2593.00
H+CH3S<=>CH2S+H2 1.988E+13
0.00 0.00
H+CH2S<=>HCS+H2 5.252E+12
1.770 2989.29
!
!-----------------------------HCS
reactions----------------------------
!
H+HCS<=>H2+CS 1.211E+14 .000 .00
!
!-------------------------------CS
reactions---------------------------
!
SH+CS<=>H+CS2 3.232E+10 1.50
70.00
!
!--------------------------------Misc
reactions------------------------
!
H+SH<=>H2+S
1.301E+13
0.00 0.00
CH4+S<=>CH3+SH 2.042E+14 0.00
19796.00
H2S+S<=>2SH 5.704E+14
0.00 15045.00
2SH<=>H2+S2 3.012E+10
0.00 0.00
END