| blob | 172770945c0751f59148774ec70941a78b18dcb4 |
1 ELEMENTS
2 H O C N AR
3 END
4 SPECIE
5 C7H16 O2 N2 CO CO2
6 H H2 O H2O OH
7 HO2 H2O2 CH4 CH3 CH3O
8 CH2 CH2O CH3O2 CH4O2 HCO
9 C7H15-1 C7H15-2 C7H15O2 C7H14O2H C7H14O2HO2
10 C7KET12 C6H12 C5H11CHO C5H11CO C5H11
11 C4H9 C3H7 C3H6 C3H5 AC3H4 C3H3
12 C2H2 C2H3 C2H4 C2H5 C2H6
13 AR
14 ! soot model
15 CH2OH CH3OH
16 C C2O
17 CH CH2* C2H CH2CO HCCO HCCOH
18 C2H3O
19 C3H2 PC3H4
20 C4H C4H2 C4H4 n-C4H3 i-C4H3 H2C4O
21 n-C4H5 i-C4H5 C4H6 C4H612
22 C5H2 C5H3
23 C6H C6H2 C6H3 l-C6H4 c-C6H4 n-C6H5 i-C6H5 l-C6H6
24 n-C6H7 i-C6H7 c-C6H7 C6H8
25 A1 A1-
26 C6H5O C6H5OH C5H6 C5H5 C5H5O C5H4OH C5H4O
27 n-A1C2H2 i-A1C2H2 A1C2H3 A1C2H3*
28 A1C2H A1C2H* A1C2H- A1C2H)2
29 A2 A2-1 A2-2 naphthyne
30 A2C2HA A2C2HB A2C2HA* A2C2HB* A2C2H2 A2C2H)2
31 A3 A3-1 A3-4
32 A3C2H A3C2H2 A4 A4-
33 P2 P2- P2-H
34 C(S)
35 !
36 THERMO ! 1995 NASA COMPILATION + CURRAN DATA
37 CH3O2 L 1/84C 1H 3O 2N 0G 300.000 5000.00 1
38 0.66812963E 01 0.80057271E-02-0.27188507E-05 0.40631365E-09-0.21927725E-13 2
39 0.52621851E 03-0.99423847E 01 0.20986490E 01 0.15786357E-01 0.75683261E-07 3
40 -0.11274587E-07 0.56665133E-11 0.20695879E 04 0.15007068E 02 4
41 CH4O2 T11/96C 1H 4O 2 0G 200.000 6000.000 1
42 6.86907934E+00 1.00840883E-02-3.66515947E-06 5.96302681E-10-3.58894156E-14 2
43 -1.98402231E+04-1.24951986E+01 3.72654981E+00 7.51851847E-03 2.35970425E-05 3
44 -3.52694507E-08 1.42757614E-11-1.83982011E+04 6.52443362E+00-1.68074366E+04 4
45 C2H5OH L 8/88C 2H 6O 1N 0G 200.000 6000.000 1
46 0.65624365E+01 0.15204222E-01-0.53896795E-05 0.86225011E-09-0.51289787E-13 2
47 -0.31525621E+05-0.94730202E+01 0.48586957E+01-0.37401726E-02 0.69555378E-04 3
48 -0.88654796E-07 0.35168835E-10-0.29996132E+05 0.48018545E+01-0.28257829E+05 4
49 C2H3 T06/93C 2H 3 0 0G 200.000 6000.000 1
50 0.47025310E+01 0.72642283E-02-0.25801992E-05 0.41319944E-09-0.24591492E-13 2
51 0.34029675E+05-0.14293714E+01 0.30019602E+01 0.30304354E-02 0.24444315E-04 3
52 -0.35810242E-07 0.15108700E-10 0.34868173E+05 0.93304495E+01 0.36050230E+05 4
53 C3H3 BUR 92C 3H 3O 0N 0G 200.000 6000.000 1
54 6.64175821E+00 8.08587428E-03-2.84787887E-06 4.53525977E-10-2.68879815E-14 2
55 3.89793699E+04-1.04004255E+01 1.82840766E+00 2.37839036E-02-2.19228176E-05 3
56 1.00067444E-08-1.38984644E-12 4.01863058E+04 1.38447957E+01 4.16139977E+04 4
57 AC3H4 L12/92C 3H 4O 0N 0G 200.000 6000.000 1
58 6.31694869E+00 1.11336262E-02-3.96289018E-06 6.35633775E-10-3.78749885E-14 2
59 2.01174617E+04-1.09718862E+01 2.61307487E+00 1.21223371E-02 1.85405400E-05 3
60 -3.45258475E-08 1.53353389E-11 2.15415642E+04 1.02503319E+01 2.29622672E+04 4
61 C3H5 BUR 92C 3H 5O 0N 0G 200.000 6000.000 1
62 6.54761132E+00 1.33152246E-02-4.78333100E-06 7.71949814E-10-4.61930808E-14 2
63 1.72714707E+04-9.27486841E+00 3.78794693E+00 9.48414335E-03 2.42343368E-05 3
64 -3.65604010E-08 1.48592356E-11 1.86261218E+04 7.82822499E+00 2.03259122E+04 4
65 C3H6 120186C 3H 6 G 0300.00 5000.00 1000.00 1
66 0.06732257E+02 0.01490834E+00-0.04949899E-04 0.07212022E-08-0.03766204E-12 2
67 -0.09235703E+04-0.01331335E+03 0.01493307E+02 0.02092518E+00 0.04486794E-04 3
68 -0.01668912E-06 0.07158146E-10 0.01074826E+05 0.01614534E+03 4
69 C4H2 L 2/93C 4H 2O 0N 0G 200.000 6000.000 1
70 8.66704895E+00 6.71505191E-03-2.35355060E-06 3.73635366E-10-2.21054043E-14 2
71 5.10016978E+04-2.18002050E+01-4.07132393E-01 5.20775143E-02-9.21138340E-05 3
72 8.08657403E-08-2.70422080E-11 5.25957367E+04 2.03240223E+01 5.41222513E+04 4
73 C4H3 L 9/89C 4H 3O 0N 0G 298.150 6000.000 1
74 0.84762079E+01 0.88782327E-02-0.30328412E-05 0.47358302E-09-0.27716627E-13 2
75 0.54756540E+05-0.17170551E+02 0.24173247E+01 0.24104782E-01-0.12813470E-04 3
76 -0.28606237E-08 0.39194527E-11 0.56506476E+05 0.14471107E+02 0.58181574E+05 4
77 C4H4 L 9/89C 4H 4O 0N 0G 200.000 6000.000 1
78 0.82948104E+01 0.11994381E-01-0.42624075E-05 0.68306978E-09-0.40680631E-13 2
79 0.33550866E+05-0.18426826E+02 0.14049083E+01 0.29531073E-01-0.15596302E-04 3
80 -0.32142002E-08 0.45436937E-11 0.35507830E+05 0.17450183E+02 0.37097268E+05 4
81 CH3OCH3 L12/92C 2H 6O 1N 0G 200.000 6000.000 1
82 5.64844183E+00 1.63381899E-02-5.86802367E-06 9.46836869E-10-5.66504738E-14 2
83 -2.51074690E+04-5.96264939E+00 5.30562279E+00-2.14254272E-03 5.30873244E-05 3
84 -6.23147136E-08 2.30731036E-11-2.39866295E+04 7.13264209E-01-2.21432171E+04 4
85 CH3OCH2 T11/82C 2H 5O 1N 0G 300.000 5000.0 1
86 0.65567484E+01 0.12180723E-01-0.40628420E-05 0.59495830E-09-0.31276214E-13 2
87 -0.40282515E+04-0.81302772E+01 0.35953999E+01 0.13379216E-01 0.53914910E-05 3
88 -0.10947097E-07 0.38193320E-11-0.27021975E+04 0.92850365E+01 4
89 CH3OCH2OOH Jan96 C 2H 6O 3N 0G 300.00 3000.00 1000. 1
90 7.66981055E+00 2.35536769E-02-1.15031834E-05 2.84464629E-09-2.79520304E-13 2
91 -3.96295537E+04-1.39224857E+01 3.05518950E-02 4.90560834E-02-4.43030986E-05 3
92 2.21548123E-08-4.66587486E-12-3.80282020E+04 2.43189660E+01 4
93 CH3OCH2OO Jan96 C 2H 5O 3N 0G 300.00 3000.00 1000. 1
94 8.06217488E+00 2.05153644E-02-1.00803231E-05 2.50244952E-09-2.46544863E-13 2
95 -2.19951127E+04-1.59505736E+01 4.74967287E-01 4.68199208E-02-4.55041928E-05 3
96 2.44627078E-08-5.51108848E-12-2.04517448E+04 2.17234867E+01 4
97 CH3OCH2O Jan96 C 2H 5O 2N 0G 300.00 3000.00 1000. 1
98 5.98450336E+00 1.93302785E-02-9.44575204E-06 2.33651645E-09-2.29626013E-13 2
99 -2.12266609E+04-7.95685946E+00-1.22386711E-01 3.94270827E-02-3.47990406E-05 3
100 1.69073231E-08-3.44801024E-12-1.99352987E+04 2.26909497E+01 4
101 CH3OCHO Jan96 C 2H 4O 2N 0G 300.00 3000.00 1000. 1
102 5.46071782E+00 1.70659166E-02-8.38236448E-06 2.08015776E-09-2.04870146E-13 2
103 -4.58756417E+04-3.33482124E+00-4.40150386E-01 3.69251939E-02-3.41468832E-05 3
104 1.73800460E-08-3.70831952E-12-4.46516329E+04 2.61277510E+01 4
105 HCOOCH3 C 2H 4O 2N 0G 300.000 5000.000 1
106 0.83982000E 01 0.11267000E-01-0.41325000E-05 0.72745000E-09-0.48932000E-13 2
107 -0.48328000E 05-0.18820000E 02-0.15323000E 01 0.43051000E-01-0.45098000E-04 3
108 0.26064000E-07-0.63345000E-11-0.45711000E 05 0.31603000E 02 4
109 HCOOH L 8/88H 2.C 1.O 2. 0.G 200.000 6000.000 1
110 5.69579404E+00 7.72237361E-03-3.18037808E-06 5.57949466E-10-3.52618226E-14 2
111 -4.81599723E+04-6.01680080E+00 3.23262453E+00 2.81129582E-03 2.44034975E-05 3
112 -3.17501066E-08 1.20631660E-11-4.67785606E+04 9.86205647E+00-4.55312460E+04 4
113 COOCH3 C 2H 3O 2 0G 300.000 5000.000 1
114 0.76505900E 01 0.99082000E-02-0.37559700E-05 0.67845900E-09-0.46572100E-13 2
115 -0.24947700E 05-0.12937300E 02-0.89045900E 00 0.38842600E-01-0.42829300E-04 3
116 0.25682800E-07-0.63729700E-11-0.22835200E 05 0.29911300E 02 4
117 C7H16 P10/95C 7H 16 0 0G 300.000 5000.000 1
118 2.22148969e+01 3.47675750e-02-1.18407129e-05 1.83298478e-09-1.06130266e-13 2
119 -3.42760081e+04-9.23040196e+01-1.26836187e+00 8.54355820e-02-5.25346786e-05 3
120 1.62945721e-08-2.02394925e-12-2.56586565e+04 3.53732912e+01 4
121 C7H15-1 2/10/95 C 7H 15 0 0G 300.000 5000.000 1
122 2.17940709e+01 3.26280243e-02-1.11138244e-05 1.72067148e-09-9.96366999e-14 2
123 -9.20938221e+03-8.64954311e+01-4.99570406e-01 8.08826467e-02-5.00532754e-05 3
124 1.56549308e-08-1.96616227e-12-1.04590223e+03 3.46564011e+01 4
125 C7H15-2 2/10/95 C 7H 15 0 0G 300.000 5000.000 1
126 2.16368842e+01 3.23324804e-02-1.09273807e-05 1.68357060e-09-9.71774091e-14 2
127 -1.05873616e+04-8.52209653e+01-3.79155767e-02 7.56726570e-02-4.07473634e-05 3
128 9.32678943e-09-4.92360745e-13-2.35605303e+03 3.37321506e+01 4
129 C7H15-3 2/10/95 C 7H 15 0 0G 300.000 5000.000 1
130 2.16368842e+01 3.23324804e-02-1.09273807e-05 1.68357060e-09-9.71774091e-14 2
131 -1.05873616e+04-8.52209653e+01-3.79155767e-02 7.56726570e-02-4.07473634e-05 3
132 9.32678943e-09-4.92360745e-13-2.35605303e+03 3.37321506e+01 4
133 C7H15O2 7/23/98 C 7.H 15.O 2. 0.G 300.000 5000.000 1
134 2.49023689e+01 3.50716920e-02-1.20440306e-05 1.87464822e-09-1.08947791e-13 2
135 -2.82976050e+04-9.73923542e+01 2.37499334e+00 8.34651906e-02-5.13897320e-05 3
136 1.64217662e-08-2.19505216e-12-1.99237961e+04 2.53067342e+01 4
137 C7H14O2H 7/23/98 C 7.H 15.O 2. 0.G 300.000 5000.000 1
138 2.70028807e+01 3.22272216e-02-1.09366516e-05 1.68977918e-09-9.77321946e-14 2
139 -2.27229231e+04-1.06332170e+02 2.49875186e+00 8.32443344e-02-4.85933986e-05 3
140 1.28927950e-08-1.09878385e-12-1.36530733e+04 2.73754005e+01 4
141 C7H14O2HO2 7/23/98 C 7.H 15.O 4. 0.G 300.000 5000.000 1
142 3.23937788e+01 3.33911097e-02-1.15672104e-05 1.81146023e-09-1.05739941e-13 2
143 -4.36321048e+04-1.32597311e+02 3.84933185e+00 9.45955097e-02-5.94934121e-05 3
144 1.78836457e-08-2.00618696e-12-3.32051631e+04 2.25912030e+01 4
145 C7KET12 7/23/98 C 7.H 14.O 3. 0.G 300.000 5000.000 1
146 2.97472906e+01 3.06622294e-02-1.05563590e-05 1.64627343e-09-9.58171675e-14 2
147 -5.66856828e+04-1.22432490e+02 5.82433697e-01 1.01207869e-01-7.65855996e-05 3
148 3.00738606e-08-4.82902792e-12-4.68054419e+04 3.33331449e+01 4
149 C6H12 2/14/95 C 6.H 12.O 0. 0.G 300.000 5000.000 1
150 1.78337529e+01 2.67377658e-02-9.10036773e-06 1.40819768e-09-8.15124244e-14 2
151 -1.42062860e+04-6.83818851e+01-1.35275205e+00 6.98655426e-02-4.59408022e-05 3
152 1.56967343e-08-2.21296175e-12-7.34368617e+03 3.53120691e+01 4
153 C5H11CHO 2/29/96 C 6H 12O 1 0G 300.000 5000.000 1
154 1.98891043e+01 2.71869340e-02-9.27391515e-06 1.43744158e-09-8.33090761e-14 2
155 -3.97523444e+04-7.60741671e+01 1.37517192e+00 6.65669689e-02-4.04423050e-05 3
156 1.23836270e-08-1.52905857e-12-3.28740986e+04 2.48343934e+01 4
157 C5H11CO 2/29/96 C 6.H 11.O 1. 0.G 300.000 5000.000 1
158 1.94783812e+01 2.50466029e-02-8.54861346e-06 1.32557944e-09-7.68503296e-14 2
159 -2.07923937e+04-7.21995578e+01 2.14479069e+00 6.17863563e-02-3.74134690e-05 3
160 1.13283795e-08-1.36917698e-12-1.43451172e+04 2.23128045e+01 4
161 C5H11 T03/97C 5.H 11. 0. 0.G 298.150 5000.000 1
162 1.13324106E+01 3.03659897E-02-1.13934480E-05 1.99539733E-09-1.32825012E-13 2
163 -5.95299959E+03-3.13564905E+01 3.57867617E+00 3.04236365E-02 3.27768270E-05 3
164 -5.86453147E-08 2.39315107E-11-2.60420265E+03 1.42591121E+01 6.68760000E+03 4
165 C4H9 P10/84C 4.H 9. 0. 0.G 200.000 6000.000 1
166 9.43040607E+00 2.34271349E-02-8.53599182E-06 1.39748355E-09-8.44057456E-14 2
167 2.14214862E+03-2.42207994E+01 3.54885235E+00 1.78747638E-02 5.00782825E-05 3
168 -7.94475071E-08 3.35802354E-11 4.74011588E+03 1.11849382E+01 6.89397210E+03 4
169 C3H7 N-L 9/84C 3H 7 0 0G 300.000 5000.000 1
170 0.77026987E 01 0.16044203E-01-0.52833220E-05 0.76298590E-09-0.39392284E-13 2
171 0.82984336E 04-0.15480180E 02 0.10515518E 01 0.25991980E-01 0.23800540E-05 3
172 -0.19609569E-07 0.93732470E-11 0.10631863E 05 0.21122559E 02 0.12087447E 05 4
173 C2H2 L 1/91C 2.H 2. 0. 0.G 200.000 6000.000 1
174 4.65878504E+00 4.88396547E-03-1.60828775E-06 2.46974226E-10-1.38605680E-14 2
175 2.57594044E+04-3.99834772E+00 8.08681094E-01 2.33615629E-02-3.55171815E-05 3
176 2.80152437E-08-8.50072974E-12 2.64289807E+04 1.39397051E+01 2.74459950E+04 4
177 C2H4O L 8/88C 2H 4O 1 0G 200.000 6000.000 1
178 0.54887641E+01 0.12046190E-01-0.43336931E-05 0.70028311E-09-0.41949088E-13 2
179 -0.91804251E+04-0.70799605E+01 0.37590532E+01-0.94412180E-02 0.80309721E-04 3
180 -0.10080788E-06 0.40039921E-10-0.75608143E+04 0.78497475E+01-0.63304657E+04 4
181 END
182 REACTIONS
183 C7H16 + O2 = C7H15-1 + HO2 2.500E+13 0.0 48810.0!CGS 1
184 C7H16 + O2 = C7H15-2 + HO2 3.200E+14 0.0 47380.0!CGS 2
185 C7H16 + H = C7H15-1 + H2 5.600E+07 2.0 7667.0!CGS 3
186 C7H16 + H = C7H15-2 + H2 4.380E+07 2.0 4750.0!CGS 4
187 C7H16 + OH = C7H15-1 + H2O 8.600E+09 1.10 1815.0!CGS 5
188 C7H16 + OH = C7H15-2 + H2O 6.800E+09 1.30 690.5!CGS 6
189 C7H16 + HO2 = C7H15-1 + H2O2 8.000E+12 0.0 19300.0!CGS 7
190 C7H16 + HO2 = C7H15-2 + H2O2 1.200E+13 0.0 16950.0!CGS 8
191 C7H16 = C4H9 + C3H7 3.000E+16 0.0 80710.0!CGS 9
192 !
193 C7H15-1 + O2 = C7H15O2 2.000E+12 0.0 0.0! 10
194 C7H15-2 + O2 = C7H15O2 2.000E+12 0.0 0.0! 11
195 C7H15O2 = C7H14O2H 6.000E+11 0.0 20380.0! 12
196 C7H14O2H + O2 = C7H14O2HO2 4.000E+11 0.0 0.0! 13
197 C7H14O2HO2 = C7KET12 + OH 1.000E+09 0.0 7480.0! 14
198 C7KET12 = C5H11CHO + CH2O + O 1.050E+16 0.0 4.110E+4! 15
199 C5H11CHO + O2 = C5H11CO + HO2 2.000E+13 0.5 4.220E+4! 16
200 C5H11CHO + OH = C5H11CO + H2O 1.000E+13 0.0 0.000E+0! 17
201 C5H11CHO + H = C5H11CO + H2 4.000E+13 0.0 4.200E+3! 18
202 C5H11CHO + O = C5H11CO + OH 5.000E+12 0.0 1.790E+3! 19
203 C5H11CHO + HO2 = C5H11CO + H2O2 2.800E+12 0.0 1.360E+4! 20
204 C5H11CHO + CH3 = C5H11CO + CH4 1.700E+12 0.0 8.440E+3! 21
205 C5H11CHO + CH3O2 = C5H11CO + CH4O2 1.000E+12 0.0 9.500E+3! 22
206 C5H11CO = C5H11 + CO 1.000E+11 0.0 9.600E+3! 23
207 C5H11 = C2H4 + C3H7 3.200E+13 0.0 28300.0! 24
208 C7H15-1 = C2H4 + C5H11 2.500E+13 0.0 28810.0! 25
209 C7H15-2 = CH3 + C6H12 3.000E+13 0.0 29800.0! 26
210 C6H12 = C3H7 + C3H5 1.000E+16 0.0 68000.0! 27
211 C7H15-2 = C4H9 + C3H6 1.000E+13 0.0 28600.0! 28
212 C7H15-1 = C7H15-2 2.000E+11 0.0 18050.0! 29
213 C4H9 = C3H6 + CH3 2.232E+17 -1.40 30830.0! 30
214 C4H9 = C2H5 + C2H4 2.500E+13 0.0 28810.0! 31
215 C3H7 = C2H4 + CH3 9.600E+13 0.0 30950.0! 32
216 C3H7 = C3H6 + H 1.250E+14 0.0 36900.0! 33
217 C3H7 + O2 = C3H6 + HO2 1.000E+12 0.0 4980.0! 34
218 C3H6 = C2H3 + CH3 3.150E+15 0.0 85500.0! 35
219 C3H6 + H = C3H5 + H2 5.000E+12 0.0 1500.0! 36
220 C3H6 + CH3 = C3H5 + CH4 9.000E+12 0.0 8480.0! 37
221 C3H6 + O2 = C3H5 + HO2 4.000E+12 0.0 39900.0! 38
222 C3H5 = AC3H4 + H 4.000E+13 0.0 69760.0! 39
223 C3H5 + H = AC3H4 + H2 1.000E+13 0.0 0.0! 40
224 C3H5 + O2 = AC3H4 + HO2 6.000E+11 0.0 10000.0! 47
225 AC3H4 + OH = C2H3 + CH2O 1.000E+12 0.0 0.0! 41
226 AC3H4 + OH = C2H4 + HCO 1.000E+12 0.0 0.0! 42
227 AC3H4 + O2 = C3H3 + HO2 4.000E+13 0.0 39160.0! 43
228 !
229 CH3O + CO = CH3 + CO2 1.570E+14 0.00 11800. !CGS 44
230 CH3O + H = CH2O + H2 2.000E+13 0.00 0. !CGS 45
231 CH3O + H = CH3 + OH 1.000E+14 0.00 0. !CGS 46
232 CH3O + OH = CH2O + H2O 1.000E+13 0.00 0. !CGS 46
233 CH3O + O = CH2O + OH 1.000E+13 0.00 0. !CGS 47
234 CH3O + O2 = CH2O + HO2 1.200E+11 0.00 2600. !CGS 48
235 CH3O = CH2O + H 7.050E+00 3.00 20260. !CGS 49
236 CH3 + HO2 = CH3O + OH 3.300E+13 0.00 0. !CGS 50
237 CH3 + O2 = CH3O + O 3.670E+13 0.00 30000. !CGS 51
238 CH3 + O2 = CH2O + OH 6.800E+10 0.00 9000. !CGS 52 4.8 9000
239 CH3 + O2 = CH3O2 3.020E+59 -15.0 17204. !CGS 53 3.02
240 CH3O2 + HO2 = CH4O2 + O2 4.630E+11 0.0 -2583. !CGS 54
241 CH3O2 + CH4 = CH4O2 + CH3 1.810E+11 0.0 18480. !CGS 55
242 CH3O2 + CH3 = CH3O + CH3O 2.410E+13 0.0 0. !CGS 56 2.410E+13
243 CH3O2 + O = CH3O + O2 3.610E+13 0.0 0. !CGS 57
244 CH3O2 + H = CH3O + OH 9.640E+13 0.0 0. !CGS 58
245 CH3O2 + CH2O = CH4O2 + HCO 1.000E+12 0.0 11665. !CGS 59
246 CH3O2 + C2H6 = CH4O2 + C2H5 2.950E+11 0.0 14944. !CGS 60
247 CH3O2 + CH3O2 = CH3O + CH3O + O2 2.800E+11 0.0 -780. !CGS 61 11
248 CH3O2 + H2O2 = CH4O2 + HO2 2.400E+12 0.0 10000. !CGS 62
249 CH4O2 = CH3O + OH 3.000E+16 0.0 42920. !CGS 63 6.000E+16
250 CH3O2 + C2H4 = C2H3 + CH4O2 7.100E+11 0.0 17110. !CGS 64
251 CH4O2 + OH = CH3O2 + H2O 1.000E+13 0.0 -258. !CGS 65 ! 8.2
252 CH4O2 + O = CH3O2 + OH 2.000E+13 0.0 4750. ! 66
253 CH3 + O = CH2O + H 8.000E+13 0.00 0. !CGS 67
254 CH3 + OH = CH2 + H2O 7.500E+06 2.00 5000. !CGS 68
255 CH3 + OH = CH2O + H2 4.000E+12 0.00 0. !CGS 69
256 CO + O + M = CO2 + M 6.170E+14 0.00 3000. !CGS 70
257 CO + OH = CO2 + H 3.510E+07 1.30 -758. !CGS 71
258 CO + O2 = CO2 + O 1.600E+13 0.00 41000. !CGS 72
259 CO + HO2 = CO2 + OH 5.800E+13 0.00 22930. !CGS 73
260 !
261 H2 + O2 = OH + OH 1.700E+13 0.00 47780. !CGS 76
262 H2 + OH = H2O + H 1.170E+09 1.30 3626. !CGS 77
263 O + OH = O2 + H 4.000E+14 -0.50 0. !CGS 78
264 O + H2 = OH + H 5.060E+04 2.67 6290. !CGS 79
265 H + HO2 = O + H2O 3.100E+10 0.00 3590. !CGS 80
266 O + OH + M = HO2 + M 1.000E+16 0.00 0. !CGS 81
267 H2O/6.0/ CO2/5.0/ H2/3.3/ CO/2.0/
268 H + O2 + M = HO2 + M 2.800E+18 -.86 0.0! 82
269 O2/ .00/ H2O/ .00/ CO/ .75/ CO2/1.50/ C2H6/1.50/ N2/ .00/
270 H + O2 + O2 = HO2 + O2 2.080E+19 -1.24 0.0! 83
271 H + O2 + H2O = HO2 + H2O 11.26E+18 -.76 0.0! 84
272 H + O2 + N2 = HO2 + N2 2.600E+19 -1.24 0.0! 85
273 OH + HO2 = H2O + O2 7.500E+12 0.00 0. !CGS 86
274 H + HO2 = OH + OH 1.700E+14 0.0 875. !CGS 87
275 O + HO2 = O2 + OH 1.400E+13 0.00 1073. !CGS 88
276 OH + OH = O + H2O 6.000E+08 1.30 0. !CGS 89
277 H + H + M = H2 + M 1.000E+18 -1.00 0. !CGS 90
278 H2/0./ H2O/0./ CO2/0./
279 H + H + H2 = H2 + H2 9.200E+16 -0.60 0. !CGS 91
280 H + H + H2O = H2 + H2O 6.000E+19 -1.25 0. !CGS 92
281 H + H + CO2 = H2 + CO2 5.490E+20 -2.00 0. !CGS 93
282 H + OH + M = H2O + M 1.600E+22 -2.00 0. !CGS 94
283 H + O + M = OH + M 6.200E+16 -0.60 0. !CGS 95
284 O + O + M = O2 + M 1.890E+13 0.00 -1788. !CGS 96
285 H + HO2 = H2 + O2 1.250E+13 0.00 0. !CGS 97
286 HO2 + HO2 = H2O2 + O2 2.000E+12 0.00 0. !CGS 98
287 OH + OH (+M) = H2O2 (+M) 7.400E+13 -.370 0. !CGS 99
288 LOW / 5.300E+18 -.900 -1700.00/
289 TROE/ .7346 94.00 1756.00 5182.00 /
290 H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
291 H2O2 + H = HO2 + H2 1.600E+12 0.00 3800. !CGS 95
292 H2O2 + OH = H2O + HO2 1.000E+13 0.00 1800. !CGS 96
293 H2O2 + H = H2O + OH 1.000E+13 0.00 3590. !CGS 97
294 H2O2 + O = H2O + O2 8.400E+11 0.00 4260. !CGS 98
295 H2O2 + O = OH + HO2 2.000E+13 0.00 5900. !CGS 99
296 H2 + HO2 = H2O + OH 6.500E+11 0.00 18800. !CGS 100
297 !
298 !CO2 + N = NO + CO 1.900E+11 0.00 3400. !CGS
299 !N2O + O = N2 + O2 1.400E+12 0.00 10810. !CGS
300 !N2O + O = NO + NO 2.900E+13 0.00 23150. !CGS
301 !N2O + H = N2 + OH 4.400E+14 0.00 18880. !CGS
302 !N2O + OH = N2 + HO2 2.000E+12 0.00 21060. !CGS
303 !N2O + M = N2 + O + M 1.300E+11 0.00 59620. !CGS
304 !N + NO = N2 + O 3.270E+12 0.30 0. !CGS
305 !N + O2 = NO + O 6.400E+09 1.00 6280. !CGS
306 !N + OH = NO + H 7.333E+13 0.00 1120. !CGS
307 !
308 CH2O + O2 = HCO + HO2 6.200E+13 0.00 39000. !CGS
309 CH2O + O = HCO + OH 1.800E+13 0.00 3080. !CGS
310 CH2O + H = HCO + H2 2.190E+08 1.80 3000. !CGS
311 CH2O + OH = HCO + H2O 2.430E+10 1.20 -447. !CGS 09
312 CH2O + HO2 = HCO + H2O2 3.000E+12 0.00 8000. !CGS 12
313 CH2O + M = CO + H2 + M 6.250E+15 0.00 69540. !CGS
314 CH2O + M = HCO + H + M 4.000E+23 -1.66 91120. !CGS
315 !H2 + CO = CH2O 4.300E+07 1.50 79600. !CGS
316 HCO + HCO = CH2O + CO 3.010E+13 0.00 0. !CGS
317 HCO + OH = H2O + CO 1.000E+14 0.00 0. !CGS
318 HCO + H = H2 + CO 1.190E+13 0.30 0. !CGS
319 HCO + O = OH + CO 3.000E+13 0.00 0. !CGS
320 HCO + O = H + CO2 3.000E+13 0.00 0. !CGS
321 HCO + O2 = HO2 + CO 3.300E+13 -0.40 0. !CGS
322 HCO + M = H + CO + M 1.870E+17 -1.00 17000. !CGS
323 !HCO + H + M = CH2O + M 1.000E+12 0.48 -260. !CGS
324 HCO + HO2 = CO2 + OH + H 3.000E+13 0.00 0. !CGS
325 CH4 + O2 = CH3 + HO2 7.900E+13 0.00 56000. !CGS
326 !CH3 + HO2 = CH4 + O2 1.000E+12 0.00 0. !CGS
327 CH4 + H = CH3 + H2 6.600E+08 1.60 10840. !CGS
328 CH4 + OH = CH3 + H2O 1.600E+06 2.10 2460. !CGS
329 CH4 + O = CH3 + OH 1.020E+09 1.50 8604. !CGS 99
330 CH4 + HO2 = CH3 + H2O2 1.000E+13 0.00 18700. !CGS 100
331 CH4 + CH2 = CH3 + CH3 4.000E+12 0.00 -570. !CGS 101
332 CH3 + CH2O = CH4 + HCO 5.500E+03 2.80 6000. !CGS 102
333 CH3 + HCO = CH4 + CO 1.200E+14 0.00 0. !CGS 103
334 !CH3 + H = CH4 1.900E+36 -7.00 9050. !CGS 104
335 CH3 + H = CH2 + H2 9.000E+13 0.00 15100. !CGS 105
336 CH3 + CH3O = CH4 + CH2O 5.300E+14 0.00 0. !CGS 106 3.3
337 !CH3 + CH3 = C2H6 2.120E+16 -0.97 620. !
338 CH3+H(+M) = CH4(+M) 1.270E+16 -0.630 383.0
339 LOW / 2.477E+33 -4.760 2440.00/
340 TROE/ 0.7830 74.00 2941.00 6964.00 /
341 H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/
342 CH3+CH3(+M) = C2H6(+M) 2.120E+16 -0.970 620.0
343 LOW / 1.770E+50 -9.670 6220.00/
344 TROE/ 0.5325 151.00 1038.00 4970.00 /
345 H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/
346 CH3 + CH3 = C2H5 + H 4.990E+12 .100 10600. !CGS
347 !CH2 + H2 = CH3 + H 5.000E+05 2.00 7230. !CGS
348 CH2 + OH = CH2O + H 2.500E+13 0.00 0. !CGS 107
349 CH2 + O2 = HCO + OH 4.300E+10 0.00 -500. !CGS 108
350 CH2 + O2 = CO2 + H2 6.900E+11 0.00 500. !CGS 109
351 CH2 + O2 = CO + H2O 2.000E+10 0.00 -1000. !CGS 110
352 CH2 + O2 = CH2O + O 5.000E+13 0.00 9000. !CGS 111
353 CH2 + O2 = CO2 + H + H 1.600E+12 0.00 1000. !CGS
354 CH2 + O2 = CO + OH + H 8.600E+10 0.00 -500. !
355 CH2 + CH2 = C2H2 + H2 1.200E+13 0.0 800. !
356 CH2 + CH2 = C2H2 + H + H 1.200E+14 0.0 800. !
357 CH2 + CO2 = CH2O + CO 1.000E+11 0.00 1000. !CGS 112
358 CH3 + HCO = CH2O + CH2 3.000E+13 0.00 0. !CGS 113
359 CH3 + C2H4 = CH4 + C2H3 6.620E+00 3.70 9482. !CGS 114
360 CH3 + CH3 = C2H4 + H2 1.000E+15 0.00 31000. !CGS 115
361 CH3 + CH2 = C2H4 + H 3.000E+13 0.00 -570. !CGS 116
362 C2H4 + H = C2H3 + H2 1.100E+14 0.00 8500. !CGS 117
363 C2H4 + O = CH3 + HCO 1.600E+09 1.20 746. !CGS 118
364 C2H4 + O = CH2O + CH2 3.000E+04 1.88 180. !CGS 119
365 C2H4 + O = C2H3 + OH 1.510E+07 1.91 3790. !CGS 120
366 C2H4 + OH = CH2O + CH3 6.000E+13 0.0 960. !CGS 121 ! 13
367 C2H4 + HO2 = C2H3 + H2O2 7.100E+11 0.0 17110. !CGS 122
368 C2H4 + OH = C2H3 + H2O 8.020E+13 0.00 5955. !CGS 123 ! 6.02 5955
369 C2H4 + M = C2H2 + H2 + M 1.500E+15 0.00 55800. !CGS 124
370 C2H4 + M = C2H3 + H + M 2.600E+17 0.0 96570. !CGS 125
371 C2H4 + H = C2H5 2.600E+43 -9.25 52580. !CGS 126
372 C2H6 + O2 = C2H5 + HO2 1.000E+13 0.00 48960. !CGS 127
373 C2H5 + O2 = C2H4 + HO2 2.000E+10 0.0 -2200. !CGS 128
374 C2H4 + O2 = C2H3 + HO2 4.200E+14 0.00 57590. !CGS 128 ! 14
375 C2H4 + C2H4 = C2H5 + C2H3 5.000E+14 0.0 64700. !CGS 129 ! 14
376 C2H5 + HO2 = C2H4 + H2O2 3.000E+11 0.00 0. !CGS 130
377 C2H2 + O2 = HCO + HCO 4.000E+12 0.00 28000. !CGS 2.0
378 C2H2 + O = CH2 + CO 1.020E+07 2.00 1900. !CGS 131
379 C2H2 + H + M = C2H3 + M 5.540E+12 0.00 2410. !CGS 132
380 C2H3 + H = C2H2 + H2 4.000E+13 0.00 0. !CGS 133
381 C2H3 + O2 = CH2O + HCO 4.000E+12 0.00 -250. !CGS 134
382 C2H3 + OH = C2H2 + H2O 3.000E+13 0.00 0. !CGS 135
383 C2H3 + CH2 = C2H2 + CH3 3.000E+13 0.00 0. !CGS 136
384 C2H3 + HCO = C2H4 + CO 6.034E+13 0.0 0. !CGS 137
385 C2H3 + C2H3 = C2H2 + C2H4 1.450E+13 0.0 0. !
386 C2H3 + O = C2H2 + OH 1.000E+13 0.0 0. !
387 C2H2 + OH = CH3 + CO 4.830E-04 4.00 -2000. !CGS 138
388 !C2H2 + CH2 = C3H3 + H 1.200E+13 0.0 6620. !Bohland 86
389 C3H3 + OH = C2H3 + HCO 4.000E+13 0.0 0. !Estimated
390 C2H3 = C2H2 + H 4.600E+40 -8.80 46200. !
391 !
392 ! soot model
393 !
394 ! Reactions of CH3
395 !
396 CH3+OH(+M) = CH3OH(+M) 6.300E+13 0.000 0.0
397 LOW / 2.700E+38 -6.300 3100.00/
398 TROE/ 0.2105 83.50 5398.00 8370.00 /
399 H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/
400 !CH3+O = CH2O+H 8.430E+13 0.000 0.0
401 !CH3+OH = CH2+H2O 5.600E+07 1.600 5420.0
402 CH3+OH = CH2*+H2O 2.501E+13 0.000 0.0
403 !CH3+O2 = O+CH3O 2.675E+13 0.000 28800.0
404 !CH3+O2 = OH+CH2O 3.600E+10 0.000 8940.0
405 !CH3+HO2 = CH4+O2 1.000E+12 0.000 0.0
406 !CH3+HO2 = CH3O+OH 2.000E+13 0.000 0.0
407 !CH3+H2O2 = CH4+HO2 2.450E+04 2.470 5180.0
408 CH3+C = C2H2+H 5.000E+13 0.000 0.0
409 CH3+CH = C2H3+H 3.000E+13 0.000 0.0
410 !CH3+HCO = CH4+CO 2.648E+13 0.000 0.0
411 !CH3+CH2O = CH4+HCO 3.320E+03 2.810 5860.0
412 !CH3+CH2 = C2H4+H 4.000E+13 0.000 0.0
413 CH3+CH2* = C2H4+H 1.200E+13 0.000 -570.0
414 !CH3+CH3 = H+C2H5 4.990E+12 0.100 10600.0
415 !
416 ! Reactions of CH2O
417 !
418 CH2O+H(+M) = CH2OH(+M) 5.400E+11 0.454 3600.0
419 LOW / 1.270E+32 -4.820 6530.00/
420 TROE/ 0.7187 103.00 1291.00 4160.00 /
421 H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/
422 !CH2O+H(+M) = CH3O(+M) 5.400E+11 0.454 2600.0
423 ! LOW / 1.200E+30 -4.800 6560.00/
424 ! TROE/ 0.7580 94.00 1555.00 4200.00 /
425 ! H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/
426 !CH2O+H = HCO+H2 2.300E+10 1.050 3275.0
427 !CH2O+O = HCO+OH 3.900E+13 0.000 3540.0
428 !CH2O+OH = HCO+H2O 3.430E+09 1.180 -447.0
429 !CH2O+O2 = HCO+HO2 1.000E+14 0.000 40000.0
430 !CH2O+HO2 = HCO+H2O2 1.000E+12 0.000 8000.0
431 CH2O+CH = CH2CO+H 9.460E+13 0.000 -515.0
432 !
433 ! Reactions of C2H4
434 !
435 C2H4(+M) = H2+C2H2(+M) 8.000E+12 0.440 88770.0
436 LOW / 7.000E+50 -9.310 99860.00/
437 TROE/ 0.7345 180.00 1035.00 5417.00 /
438 H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/
439 C2H4+H(+M) = C2H5(+M) 1.080E+12 0.454 1820.0
440 LOW / 1.200E+42 -7.620 6970.00/
441 TROE/ 0.9753 210.00 984.00 4374.00 /
442 H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/
443 !C2H4+H = C2H3+H2 1.325E+06 2.530 12240.0
444 !C2H4+O = CH3+HCO 1.920E+07 1.830 220.0
445 !C2H4+OH = C2H3+H2O 3.600E+06 2.000 2500.0
446 !C2H4+CH3 = C2H3+CH4 2.270E+05 2.000 9200.0
447 !
448 ! Reactions of C2H2
449 !
450 C2H2+H(+M) = C2H3(+M) 5.600E+12 0.000 2400.0
451 LOW / 3.800E+40 -7.270 7220.00/
452 TROE/ 0.7507 98.50 1302.00 4167.00 /
453 H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/
454 C2H2+O = HCCO+H 1.020E+07 2.000 1900.0
455 C2H2+O = C2H+OH 4.600E+19 -1.410 28950.0
456 !C2H2+O = CH2+CO 1.020E+07 2.000 1900.0
457 C2H2+OH = CH2CO+H 2.180E-04 4.500 -1000.0
458 C2H2+OH = HCCOH+H 5.040E+05 2.300 13500.0
459 C2H2+OH = C2H+H2O 3.370E+07 2.000 14000.0
460 !C2H2+OH = CH3+CO 4.830E-04 4.000 -2000.0
461 !
462 ! Reactions of CH2(singlet)
463 !
464 CH2*+N2 = CH2+N2 1.500E+13 0.000 600.0
465 CH2*+AR = CH2+AR 9.000E+12 0.000 600.0
466 CH2*+H = CH+H2 3.000E+13 0.000 0.0
467 CH2*+O = CO+H2 1.500E+13 0.000 0.0
468 CH2*+O = HCO+H 1.500E+13 0.000 0.0
469 CH2*+OH = CH2O+H 3.000E+13 0.000 0.0
470 CH2*+H2 = CH3+H 7.000E+13 0.000 0.0
471 CH2*+O2 = H+OH+CO 2.800E+13 0.000 0.0
472 CH2*+O2 = CO+H2O 1.200E+13 0.000 0.0
473 CH2*+H2O(+M) = CH3OH(+M) 2.000E+13 0.000 0.0
474 LOW / 2.700E+38 -6.300 3100.00/
475 TROE/ 0.1507 134.00 2383.00 7265.00 /
476 H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/
477 CH2*+H2O = CH2+H2O 3.000E+13 0.000 0.0
478 CH2*+CO = CH2+CO 9.000E+12 0.000 0.0
479 CH2*+CO2 = CH2+CO2 7.000E+12 0.000 0.0
480 CH2*+CO2 = CH2O+CO 1.400E+13 0.000 0.0
481 !
482 ! Reactions of C
483 !
484 C+OH = CO+H 5.000E+13 0.000 0.0
485 C+O2 = CO+O 5.800E+13 0.000 576.0
486 !
487 ! Reactions of CH
488 !
489 CH+H = C+H2 1.100E+14 0.000 0.0
490 CH+O = CO+H 5.700E+13 0.000 0.0
491 CH+OH = HCO+H 3.000E+13 0.000 0.0
492 CH+H2 = CH2+H 1.107E+08 1.790 1670.0
493 CH+H2O = CH2O+H 5.710E+12 0.000 -755.0
494 CH+O2 = HCO+O 3.300E+13 0.000 0.0
495 CH+CO(+M) = HCCO(+M) 5.000E+13 0.000 0.0
496 LOW / 2.690E+28 -3.740 1936.00/
497 TROE/ 0.5757 237.00 1652.00 5069.00 /
498 H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/
499 CH+CO2 = HCO+CO 3.400E+12 0.000 690.0
500 !
501 ! Reactions of CH3OH
502 !
503 CH3OH+H = CH2OH+H2 1.700E+07 2.100 4870.0
504 CH3OH+H = CH3O+H2 4.200E+06 2.100 4870.0
505 CH3OH+O = CH2OH+OH 3.880E+05 2.500 3100.0
506 CH3OH+O = CH3O+OH 1.300E+05 2.500 5000.0
507 CH3OH+OH = CH2OH+H2O 1.440E+06 2.000 -840.0
508 CH3OH+OH = CH3O+H2O 6.300E+06 2.000 1500.0
509 CH3OH+CH3 = CH2OH+CH4 3.000E+07 1.500 9940.0
510 CH3OH+CH3 = CH3O+CH4 1.000E+07 1.500 9940.0
511 !
512 ! Reactions of C2H
513 !
514 C2H+H(+M) = C2H2(+M) 1.000E+17 -1.000 0.0
515 LOW / 3.750E+33 -4.800 1900.00/
516 TROE/ 0.6464 132.00 1315.00 5566.00 /
517 H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/
518 C2H+O = CH+CO 5.000E+13 0.000 0.0
519 C2H+OH = H+HCCO 2.000E+13 0.000 0.0
520 C2H+O2 = HCO+CO 5.000E+13 0.000 1500.0
521 C2H+H2 = H+C2H2 4.900E+05 2.500 560.0
522 !
523 ! Reactions of HCCO
524 !
525 HCCO+H = CH2*+CO 1.000E+14 0.000 0.0
526 HCCO+O = H+CO+CO 1.000E+14 0.000 0.0
527 HCCO+O2 = OH+2CO 1.600E+12 0.000 854.0
528 HCCO+CH = C2H2+CO 5.000E+13 0.000 0.0
529 HCCO+CH2 = C2H3+CO 3.000E+13 0.000 0.0
530 HCCO+HCCO = C2H2+CO+CO 1.000E+13 0.000 0.0
531 !
532 ! Reactions of CH2CO/HCCOH
533 !
534 CH2CO+H = HCCO+H2 5.000E+13 0.000 8000.0
535 CH2CO+H = CH3+CO 1.130E+13 0.000 3428.0
536 CH2CO+O = HCCO+OH 1.000E+13 0.000 8000.0
537 CH2CO+O = CH2+CO2 1.750E+12 0.000 1350.0
538 CH2CO+OH = HCCO+H2O 7.500E+12 0.000 2000.0
539 !
540 HCCOH+H = CH2CO+H 1.000E+13 0.000 0.0
541 !
542 ! Reactions of C2H3
543 !
544 C2H3+H(+M) = C2H4(+M) 6.080E+12 0.270 280.0
545 LOW / 1.400E+30 -3.860 3320.00/
546 TROE/ 0.7820 207.50 2663.00 6095.00 /
547 H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/
548 !C2H3+H = C2H2+H2 3.000E+13 0.000 0.0
549 C2H3+O = CH2CO+H 3.000E+13 0.000 0.0
550 !C2H3+OH = C2H2+H2O 5.000E+12 0.000 0.0
551 !
552 C2H3+O2 = C2H2+HO2 1.66E+14 -0.830 2540.0
553 !C2H3+O2 = C2H3O+O 2.50E+12 0.057 950.0 ! 20 Torr
554 !C2H3+O2 = C2H3O+O 2.50E+12 0.057 950.0 ! 90 Torr
555 C2H3+O2 = C2H3O+O 1.24E+13 -0.120 1696.0 ! 760 Torr
556 !C2H3+O2 = HCO+CH2O 1.64E+21 -2.780 2523.0 ! 20 Torr
557 !C2H3+O2 = HCO+CH2O 1.64E+21 -2.780 2523.0 ! 90 Torr
558 !C2H3+O2 = HCO+CH2O 8.60E+21 -2.970 3320.0 ! 760 Torr
559 !
560 ! Reactions of CH3O/CH2OH
561 !
562 CH3O+H(+M) = CH3OH(+M) 5.000E+13 0.000 0.0
563 LOW / 8.600E+28 -4.000 3025.00/
564 TROE/ 0.8902 144.00 2838.00 45569.00 /
565 H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/
566 CH3O+H = CH2OH+H 3.400E+06 1.600 0.0
567 !CH3O = CH2OH 1.000E+13 0.000 26000.0 ! new reaction
568 !CH3O+H = CH2O+H2 2.000E+13 0.000 0.0
569 !CH3O+H = CH3+OH 3.200E+13 0.000 0.0
570 CH3O+H = CH2*+H2O 1.600E+13 0.000 0.0
571 !CH3O+O = CH2O+OH 1.000E+13 0.000 0.0
572 !CH3O+OH = CH2O+H2O 5.000E+12 0.000 0.0
573 !CH3O+O2 = CH2O+HO2 4.280E-13 7.600 -3530.0
574 !
575 CH2OH+H(+M) = CH3OH(+M) 1.800E+13 0.000 0.0
576 LOW / 3.000E+31 -4.800 3300.00/
577 TROE/ 0.7679 338.00 1812.00 5081.00 /
578 H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/
579 CH2OH+H = CH2O+H2 2.000E+13 0.000 0.0
580 CH2OH+H = CH3+OH 1.200E+13 0.000 0.0
581 CH2OH+H = CH2*+H2O 6.000E+12 0.000 0.0
582 CH2OH+O = CH2O+OH 1.000E+13 0.000 0.0
583 CH2OH+OH = CH2O+H2O 5.000E+12 0.000 0.0
584 CH2OH+O2 = CH2O+HO2 1.800E+13 0.000 900.0
585 !
586 ! C2O chemistry taken from Miller-Melius
587 !
588 HCCO + OH = C2O + H2O 3.00E+13 0.0 0.0
589 C2O + H = CH + CO 5.00E+13 0.0 0.0
590 C2O + O = CO + CO 5.00E+13 0.0 0.0
591 C2O + OH = CO + CO + H 2.00E+13 0.0 0.0
592 C2O + O2 = CO + CO + O 2.00E+13 0.0 0.0
593 !
594 ! C2H3O chemistry
595 !
596 CH2CO + H = C2H3O 5.40E+11 0.454 1820.0 ! half of kinf(C2H4+H)
597 C2H3O + H = CH2CO + H2 1.00E+13 0.0 0.0 ! Estimated
598 C2H3O + O = CH2O + HCO 9.60E+06 1.83 220.0 ! half of k(C2H4+O)
599 C2H3O + O = CH2CO + OH 1.00E+13 0.0 0.0 ! Estimated
600 C2H3O + OH = CH2CO + H2O 5.00E+12 0.0 0.0 ! Estimated
601 !
602 CH3 + HCCO = C2H4 + CO 5.00E+13 0.0 0.0 ! Estimated
603 CH3 + C2H = C3H3 + H 2.41E+13 0.0 0.0 ! Tsang-Hampson
604 CH4 + C2H = C2H2 + CH3 1.81E+12 0.0 500.0 ! Tsang-Hampson
605 !
606 C2H2 + CH = C3H2 + H 3.00E+13 0.0 0.0 ! Warnatz 83
607 C2H2 + CH2 = C3H3 + H 1.20E+13 0.0 6620.0 ! Bohland 86
608 C2H2 + CH2* = C3H3 + H 2.00E+13 0.0 0.0 ! Estimated
609 !
610 !C2H2 + CH3 = AC3H4 + H 2.87E+21 -2.74 24800.0 ! 20 Torr Westmoreland
611 !C2H2 + CH3 = AC3H4 + H 2.87E+21 -2.74 24800.0 ! 90 Torr Westmoreland
612 C2H2 + CH3 = AC3H4 + H 5.72E+20 -2.36 31500.0 ! 760 Torr Westmoreland
613 !
614 !C2H2 + CH3 = PC3H4 + H 1.00E+13 -0.53 13400.0 ! 20 Torr Westmoreland
615 !C2H2 + CH3 = PC3H4 + H 1.00E+13 -0.53 13400.0 ! 90 Torr Westmoreland
616 C2H2 + CH3 = PC3H4 + H 2.72E+18 -1.97 20200.0 ! 760 Torr Westmoreland
617 !
618 C2H2 + C2H = C4H2 + H 9.60E+13 0.0 0.0 ! New data
619 !
620 !C2H2 + C2H = n-C4H3 1.10E+30 -6.30 2790.0 ! 20 Torr RRKM
621 !C2H2 + C2H = n-C4H3 1.30E+30 -6.12 2510.0 ! 90 Torr RRKM
622 C2H2 + C2H = n-C4H3 4.50E+37 -7.68 7100.0 ! 760 Torr RRKM
623 !
624 !C2H2 + C2H = i-C4H3 4.10E+33 -7.31 4600.0 ! 20 Torr RRKM
625 !C2H2 + C2H = i-C4H3 1.60E+34 -7.28 4830.0 ! 90 Torr RRKM
626 C2H2 + C2H = i-C4H3 2.60E+44 -9.47 14650.0 ! 760 Torr RRKM
627 !
628 !C2H3 + C2H2 = C4H4 + H 7.20E+13 -0.48 6100. ! 10 Torr RRKM
629 !C2H2 + C2H3 = C4H4 + H 5.00E+14 -0.71 6700. ! 20 Torr RRKM
630 !C2H2 + C2H3 = C4H4 + H 4.60E+16 -1.25 8400. ! 90 Torr RRKM
631 C2H2 + C2H3 = C4H4 + H 2.00E+18 -1.68 10600. ! 760 Torr RRKM
632 !C2H3 + C2H2 = C4H4 + H 4.90E+16 -1.13 11800. ! 7600 Torr RRKM
633 !
634 !C2H3 + C2H2 = n-C4H5 1.10E+31 -7.14 5600. ! 10 Torr RRKM
635 !C2H2 + C2H3 = n-C4H5 1.10E+32 -7.33 6200. ! 20 Torr RRKM
636 !C2H2 + C2H3 = n-C4H5 2.40E+31 -6.95 5600. ! 90 Torr RRKM
637 C2H2 + C2H3 = n-C4H5 9.30E+38 -8.76 12000. ! 760 Torr RRKM
638 !C2H3 + C2H2 = n-C4H5 8.10E+37 -8.09 13400. ! 7600 Torr RRKM
639 !
640 !C2H3 + C2H2 = i-C4H5 5.00E+34 -8.42 7900. ! 10 Torr RRKM
641 !C2H2 + C2H3 = i-C4H5 2.10E+36 -8.78 9100. ! 20 Torr RRKM
642 !C2H2 + C2H3 = i-C4H5 1.00E+37 -8.77 9800. ! 90 Torr RRKM
643 C2H2 + C2H3 = i-C4H5 1.60E+46 -10.98 18600. ! 760 Torr RRKM
644 !C2H3 + C2H2 = i-C4H5 5.10E+53 -12.64 28800. ! 7600 Torr RRKM
645 !
646 C2H4 + C2H = C4H4 + H 1.20E+13 0.0 0.0 ! Tsang
647 !
648 !C2H4 + C2H3 = C4H6 + H 7.40E+14 -0.66 8420.0 ! 20 Torr RRKM
649 !C2H4 + C2H3 = C4H6 + H 1.90E+17 -1.32 10600.0 ! 90 Torr RRKM
650 C2H4 + C2H3 = C4H6 + H 2.80E+21 -2.44 14720.0 ! 760 Torr RRKM
651 !
652 C2H2 + HCCO = C3H3 + CO 1.00E+11 0.0 3000.0 ! Miller-Bowman
653 !
654 !C2H4 + O2 = C2H3 + HO2 4.22E+13 0.0 60800.0 ! Tsang-Hampson Ea+3.2kcal/mol
655 !
656 !C2H3 + H2O2 = C2H4 + HO2 1.21E+10 0.0 -596.0 ! Tsang-Hampson
657 !C2H3 + HCO = C2H4 + CO 2.50E+13 0.0 0.0 ! Estimated
658 C2H3 + CH3 = C2H2 + CH4 3.92E+11 0.0 0.0 ! Tsang-Hampson
659 !
660 !C2H3 + C2H3 = C4H6 7.00E+57 -13.82 17629. ! RRKM 20 Torr
661 !C2H3 + C2H3 = C4H6 1.50E+52 -11.97 16056. ! RRKM 90 Torr
662 C2H3 + C2H3 = C4H6 1.50E+42 -8.84 12483. ! RRKM 760 Torr
663 !
664 !C2H3 + C2H3 = i-C4H5 + H 1.50E+30 -4.95 12958. ! RRKM 20 Torr
665 !C2H3 + C2H3 = i-C4H5 + H 7.20E+28 -4.49 14273. ! RRKM 90 Torr
666 C2H3 + C2H3 = i-C4H5 + H 1.20E+22 -2.44 13654. ! RRKM 760 Torr
667 !
668 !C2H3 + C2H3 = n-C4H5 + H 1.10E+24 -3.28 12395. ! RRKM 20 Torr
669 !C2H3 + C2H3 = n-C4H5 + H 4.60E+24 -3.38 14650. ! RRKM 90 Torr
670 C2H3 + C2H3 = n-C4H5 + H 2.40E+20 -2.04 15361. ! RRKM 760 Torr
671 !
672 ! Reactions of C3Hx species
673 !
674 C3H2 + O = C2H2 + CO 6.80E+13 0.0 0.0 ! Warnatz 82
675 C3H2 + OH = HCO + C2H2 6.80E+13 0.0 0.0 ! Warnatz 82
676 C3H2 + O2 = HCCO + CO + H 5.00E+13 0.0 0.0 ! Miller-Melius
677 C3H2 + CH = C4H2 + H 5.00E+13 0.0 0.0 ! Estimated
678 C3H2 + CH2 = n-C4H3 + H 5.00E+13 0.0 0.0 ! Estimated
679 C3H2 + CH3 = C4H4 + H 5.00E+12 0.0 0.0 ! Estimated
680 C3H2 + HCCO = n-C4H3 + CO 1.00E+13 0.0 0.0 ! Estimated
681 !
682 C3H3 + H (+M) = AC3H4 (+M) 3.00E+13 0.0 0.0 ! Estimated
683 LOW/ 1.4E+31 -5.00 -6000.0/
684 TROE / 0.5 2000. 10.0 10000.0/
685 H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/
686 C3H3 + H (+M) = PC3H4 (+M) 3.00E+13 0.0 0.0 ! Estimated
687 LOW/ 1.4E+31 -5.00 -6000.0/
688 TROE / 0.5 2000. 10.0 10000.0/
689 H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/
690 C3H3 + O = CH2O + C2H 2.00E+13 0.0 0.0 ! Miller-Bowman
691 C3H3 + OH = C3H2 + H2O 2.00E+13 0.0 0.0 ! Miller-Bowman
692 !C3H3 + OH = C2H3 + HCO 4.00E+13 0.0 0.0 ! Estimated
693 C3H3 + O2 = CH2CO + HCO 3.00E+10 0.0 2878.0 ! Gutman
694 !C3H3 + HO2 = AC3H4 + O2 1.00E+12 0.0 0.0 ! Estimated
695 C3H3 + HO2 = PC3H4 + O2 1.00E+12 0.0 0.0 ! Estimated
696 C3H3 + HCO = AC3H4 + CO 2.50E+13 0.0 0.0 ! Estimated
697 C3H3 + HCO = PC3H4 + CO 2.50E+13 0.0 0.0 ! Estimated
698 C3H3 + CH = i-C4H3 + H 5.00E+13 0.0 0.0 ! Estimated
699 C3H3 + CH2 = C4H4 + H 2.00E+13 0.0 0.0 ! Estimated
700 i-C4H5 + H = C3H3 + CH3 2.00E+13 0.0 2000.0 ! Estimated
701 C3H3 + CH3 (+M) = C4H612 (+M) 1.50E+13 0.0 0.0 ! kinf assumed, falloff:C2H3+CH3 600 cm-1
702 LOW /2.60E+58 -11.94 9770.0/
703 TROE /0.175 1340.6 60000.0 9769.8/
704 H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/
705 !C3H3 + C3H3 =>A1 1.00E+11 0.0 0.0 ! 20 Torr, Estimated
706 !C3H3 + C3H3 =>A1 1.00E+12 0.0 0.0 ! 90 Torr, Estimated
707 C3H3 + C3H3 =>A1 2.00E+12 0.0 0.0 ! 760 Torr, Estimated
708 !
709 AC3H4 + H = C3H3 + H2 1.15E+08 1.9 7530.0 !
710 AC3H4 + O = CH2CO + CH2 2.00E+07 1.8 1000.0 ! Estimated
711 AC3H4 + OH = C3H3 + H2O 5.30E+06 2.0 2000.0 ! Refit to Liu et al.
712 AC3H4 + C2H = C2H2 + C3H3 1.00E+13 0.0 0.0 ! Estimated
713 !
714 PC3H4 + H = C3H3 + H2 1.15E+08 1.9 7530.0 ! = C2H6 + H
715 PC3H4 + OH = C3H3 + H2O 3.54E+06 2.12 870.0 ! = C2H6 + OH
716 PC3H4 + C2H = C2H2 + C3H3 1.00E+13 0.0 0.0 ! Estimated
717 !
718 ! Reactions of C4H and C4H2
719 !
720 C4H + H (+M) = C4H2 (+M) 1.000E+17 -1.000 0.00
721 LOW / 3.750E+33 -4.800 1900.00/
722 TROE/ 0.6464 132.00 1315.00 5566.00 /
723 H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/
724 C4H + C2H2 = C6H2 + H 9.60E+13 0.0 0.0 ! = C2H2 + C2H
725 C4H + O = C2H + C2O 5.00E+13 0.0 0.0 ! = C2H + O
726 C4H + O2 = HCCO + C2O 5.00E+13 0.0 1500.0 ! = C2H + O2
727 C4H + H2 = H + C4H2 4.90E+05 2.5 560.0 ! = C2H + H2
728 !
729 !C4H2 + H = n-C4H3 1.70E+49 -11.67 12804.0 ! 20 Torr RRKM
730 !C4H2 + H = n-C4H3 3.30E+50 -11.80 15010.0 ! 90 Torr RRKM
731 C4H2 + H = n-C4H3 1.10E+42 -8.72 15300.0 ! 760 Torr RRKM
732 !
733 !C4H2 + H = i-C4H3 4.30E+45 -10.15 13250.0 ! 20 Torr RRKM
734 !C4H2 + H = i-C4H3 2.60E+46 -10.15 15500.0 ! 90 Torr RRKM
735 C4H2 + H = i-C4H3 1.10E+30 -4.92 10800.0 ! 760 Torr RRKM
736 !
737 C4H2 + O = C3H2 + CO 2.70E+13 0.0 1720.0 ! Wellman
738 C4H2 + OH = H2C4O + H 6.60E+12 0.0 -410.0 ! Perry
739 C4H2 + OH = C4H + H2O 3.37E+07 2.0 14000.0 ! = C2H2 + OH
740 C4H2 + CH = C5H2 + H 5.00E+13 0.0 0.0 ! Estimated
741 C4H2 + CH2 = C5H3 + H 1.30E+13 0.0 6620.0 ! = C2H2 + CH2
742 C4H2 + CH2* = C5H3 + H 2.00E+13 0.0 0.0 ! Miller-Melius
743 !
744 C4H2 + C2H = C6H2 + H 9.60E+13 0.0 0.0 ! = C2H2 + C2H
745 !C4H2 + C2H = C6H2 + H 3.00E+13 0.0 0.0 ! = C2H2 + C2H
746 !
747 !C4H2 + C2H = C6H3 1.10E+30 -6.30 2790.0 ! 20 Torr RRKM
748 !C4H2 + C2H = C6H3 1.30E+30 -6.12 2510.0 ! 90 Torr RRKM
749 C4H2 + C2H = C6H3 4.50E+37 -7.68 7100.0 ! 760 Torr RRKM
750 !
751 H2C4O + H = C2H2 + HCCO 5.00E+13 0.0 3000.0 ! Miller-Melius
752 H2C4O + OH = CH2CO + HCCO 1.00E+07 2.0 2000.0 ! Miller-Melius
753 H2C4O + O = CH2CO + C2O 2.00E+07 1.9 200.0 ! Estimated
754 !
755 ! Reactions of C4H3 and C4H4
756 !
757 !n-C4H3 = i-C4H3 3.70E+61 -15.81 54890.0 ! 20 Torr RRKM
758 !n-C4H3 = i-C4H3 1.00E+51 -12.45 51000.0 ! 90 Torr RRKM
759 n-C4H3 = i-C4H3 4.10E+43 -9.49 53000.0 ! 760 Torr RRKM
760 !
761 !n-C4H3 + H = i-C4H3 + H 2.40E+11 0.79 2410.0 ! 20 Torr RRKM
762 !n-C4H3 + H = i-C4H3 + H 9.20E+11 0.63 2990.0 ! 90 Torr RRKM
763 n-C4H3 + H = i-C4H3 + H 2.50E+20 -1.67 10800.0 ! 760 Torr RRKM
764 !
765 !n-C4H3 + H = C2H2 + C2H2 1.60E+19 -1.60 2220.0 ! 20 Torr RRKM
766 !n-C4H3 + H = C2H2 + C2H2 1.30E+20 -1.85 2960.0 ! 90 Torr RRKM
767 n-C4H3 + H = C2H2 + C2H2 6.30E+25 -3.34 10014.0 ! 760 Torr RRKM
768 !
769 !i-C4H3 + H = C2H2 + C2H2 2.40E+19 -1.60 2800.0 ! 20 Torr RRKM
770 !i-C4H3 + H = C2H2 + C2H2 3.70E+22 -2.50 5140.0 ! 90 Torr RRKM
771 i-C4H3 + H = C2H2 + C2H2 2.80E+23 -2.55 10780.0 ! 760 Torr RRKM
772 !
773 !n-C4H3 + H = C4H4 1.10E+42 -9.65 7000.0 ! 20 Torr RRKM
774 !n-C4H3 + H = C4H4 1.10E+42 -9.65 7000.0 ! 90 Torr RRKM
775 n-C4H3 + H = C4H4 2.00E+47 -10.26 13070.0 ! 760 Torr RRKM
776 !
777 !i-C4H3 + H = C4H4 4.20E+44 -10.27 7890.0 ! 20 Torr RRKM
778 !i-C4H3 + H = C4H4 5.30E+46 -10.68 9270.0 ! 90 Torr RRKM
779 i-C4H3 + H = C4H4 3.40E+43 -9.01 12120.0 ! 760 Torr RRKM
780 !
781 n-C4H3 + H = C4H2 + H2 1.50E+13 0.00 0.0 ! 0.5*C2H3+H
782 i-C4H3 + H = C4H2 + H2 3.00E+13 0.00 0.0 ! C2H3+H
783 n-C4H3 + OH = C4H2 + H2O 2.50E+12 0.00 0.0
784 i-C4H3 + OH = C4H2 + H2O 5.00E+12 0.00 0.0
785 i-C4H3 + O2 = HCCO + CH2CO 7.86E+16 -1.80 0.0 ! Gutman
786 !
787 !n-C4H3 + C2H2 = l-C6H4 + H 1.40E+15 -0.81 10000. ! 10 Torr RRKM
788 !n-C4H3 + C2H2 = l-C6H4 + H 3.70E+16 -1.21 11100. ! 20 Torr RRKM
789 !n-C4H3 + C2H2 = l-C6H4 + H 1.80E+19 -1.95 13200. ! 90 Torr RRKM
790 n-C4H3 + C2H2 = l-C6H4 + H 2.50E+14 -0.56 10600. ! 760 Torr RRKM
791 !n-C4H3 + C2H2 = l-C6H4 + H 1.20E+17 -1.28 13700. ! 7600 Torr RRKM
792 !
793 !n-C4H3 + C2H2 = n-C6H5 1.50E+33 -7.29 13300. ! 10 Torr RRKM
794 !n-C4H3 + C2H2 = n-C6H5 6.00E+33 -7.37 13700. ! 20 Torr RRKM
795 !n-C4H3 + C2H2 = n-C6H5 4.10E+33 -7.12 13700. ! 90 Torr RRKM
796 n-C4H3 + C2H2 = n-C6H5 2.70E+36 -7.62 16200. ! 760 Torr RRKM
797 !n-C4H3 + C2H2 = n-C6H5 3.80E+21 -3.17 6400. ! 7600 Torr RRKM
798 !
799 !n-C4H3 + C2H2 = A1- 1.40E+67 -17.42 23000. ! 10 Torr RRKM
800 !n-C4H3 + C2H2 = A1- 2.30E+68 -17.65 24400. ! 20 Torr RRKM
801 !n-C4H3 + C2H2 = A1- 9.80E+68 -17.58 26500. ! 90 Torr RRKM
802 n-C4H3 + C2H2 = A1- 9.60E+70 -17.77 31300. ! 760 Torr RRKM
803 !n-C4H3 + C2H2 = A1- 1.90E+63 -15.25 30600. ! 7600 Torr RRKM
804 !
805 !n-C4H3 + C2H2 = c-C6H4 + H 9.20E+33 -6.57 15900. ! 10 Torr RRKM
806 !n-C4H3 + C2H2 = c-C6H4 + H 1.90E+36 -7.21 17900. ! 20 Torr RRKM
807 !n-C4H3 + C2H2 = c-C6H4 + H 3.50E+41 -8.63 23000. ! 90 Torr RRKM
808 n-C4H3 + C2H2 = c-C6H4 + H 6.90E+46 -10.01 30100. ! 760 Torr RRKM
809 !n-C4H3 + C2H2 = c-C6H4 + H 3.10E+49 -10.59 37700. ! 7600 Torr RRKM
810 !
811 !C4H4 + H = n-C4H5 1.20E+51 -12.57 12300. ! 10 Torr RRKM
812 !C4H4 + H = n-C4H5 4.20E+50 -12.34 12500. ! 20 Torr RRKM
813 !C4H4 + H = n-C4H5 1.10E+50 -11.94 13400. ! 90 Torr RRKM
814 C4H4 + H = n-C4H5 1.30E+51 -11.92 16500. ! 760 Torr RRKM
815 !C4H4 + H = n-C4H5 6.20E+45 -10.08 15800. ! 7600 Torr RRKM
816 !
817 !C4H4 + H = i-C4H5 6.10E+53 -13.19 14200. ! 10 Torr RRKM
818 !C4H4 + H = i-C4H5 9.60E+52 -12.85 14300. ! 20 Torr RRKM
819 !C4H4 + H = i-C4H5 2.10E+52 -12.44 15500. ! 90 Torr RRKM
820 C4H4 + H = i-C4H5 4.90E+51 -11.92 17700. ! 760 Torr RRKM
821 !C4H4 + H = i-C4H5 1.50E+48 -10.58 18800. ! 7600 Torr RRKM
822 !
823 C4H4 + H = n-C4H3 + H2 6.65E+05 2.53 12240.0 ! =(C2H4+H)/2
824 C4H4 + H = i-C4H3 + H2 3.33E+05 2.53 9240.0 ! -3kcal/mol, /4
825 !
826 C4H4 + OH = n-C4H3 + H2O 3.10E+06 2.0 3430.0 ! = C4H6 + OH
827 C4H4 + OH = i-C4H3 + H2O 1.55E+06 2.0 430.0 ! -3kcal/mol, /2
828 !
829 C4H4 + O = PC3H4 + CO 3.00E+13 0.0 1808.0 ! Homann&Wellman
830 !
831 !C4H4 + C2H3 = l-C6H6 + H 7.40E+14 -0.66 8420.0 ! 20 Torr
832 !C4H4 + C2H3 = l-C6H6 + H 1.90E+17 -1.32 10600.0 ! 90 Torr
833 C4H4 + C2H3 = l-C6H6 + H 2.80E+21 -2.44 14720.0 ! 760 Torr
834 !
835 ! Reactions of C4H5 and 1,3-C4H6
836 !
837 !n-C4H5 = i-C4H5 2.40E+60 -16.08 47500. ! 10 Torr RRKM
838 !n-C4H5 = i-C4H5 1.30E+62 -16.38 49600. ! 20 Torr RRKM
839 !n-C4H5 = i-C4H5 4.90E+66 -17.26 55400. ! 90 Torr RRKM
840 n-C4H5 = i-C4H5 1.50E+67 -16.89 59100. ! 760 Torr RRKM
841 !n-C4H5 = i-C4H5 2.00E+60 -14.46 58600. ! 7600 Torr RRKM
842 !
843 !n-C4H5 + H = i-C4H5 + H 1.00E+36 -6.26 17486. ! RRKM 20 Torr
844 !n-C4H5 + H = i-C4H5 + H 1.00E+34 -5.61 18476. ! RRKM 90 Torr
845 n-C4H5 + H = i-C4H5 + H 3.10E+26 -3.35 17423. ! RRKM 760 Torr
846 !
847 !C4H6 = i-C4H5 + H 8.20E+51 -10.92 118409. ! RRKM 20 Torr
848 !C4H6 = i-C4H5 + H 3.30E+45 -8.95 115934. ! RRKM 90 Torr
849 C4H6 = i-C4H5 + H 5.70E+36 -6.27 112353. ! RRKM 760 Torr
850 !
851 !C4H6 = n-C4H5 + H 3.50E+61 -13.87 129677. ! RRKM 20 Torr
852 !C4H6 = n-C4H5 + H 8.50E+54 -11.78 127472. ! RRKM 90 Torr
853 C4H6 = n-C4H5 + H 5.30E+44 -8.62 123608. ! RRKM 760 Torr
854 !
855 n-C4H5 + H = C4H4 + H2 1.50E+13 0.00 0.
856 i-C4H5 + H = C4H4 + H2 3.00E+13 0.00 0.
857 n-C4H5 + OH = C4H4 + H2O 2.50E+12 0.00 0.
858 i-C4H5 + OH = C4H4 + H2O 5.00E+12 0.00 0.
859 n-C4H5 + O2 => C2H4 + CO + HCO 4.16E+10 0.00 2500. ! Gutman
860 i-C4H5 + O2 = CH2CO + C2H3O 7.86E+16 -1.80 0. ! =i-C4H3+O2
861 !
862 !n-C4H5 + C2H2 + M = n-C6H7 + M 4.50E+26 -3.28 10200. ! 10 Torr RRKM
863 !n-C4H5 + C2H2 + M = n-C6H7 + M 4.50E+26 -3.28 10200. ! 20 Torr RRKM
864 !n-C4H5 + C2H2 + M = n-C6H7 + M 4.50E+26 -3.28 10200. ! 90 Torr RRKM
865 n-C4H5 + C2H2 = n-C6H7 1.10E+14 -1.27 2900. ! 760 Torr RRKM
866 !n-C4H5 + C2H2 = n-C6H7 5.20E+15 -1.46 4000. ! 7600 Torr RRKM
867 !
868 !n-C4H5 + C2H2 + M = c-C6H7 + M 5.20E+25 -4.21 4000. ! 10 Torr RRKM
869 !n-C4H5 + C2H2 + M = c-C6H7 + M 5.20E+25 -4.21 4000. ! 20 Torr RRKM
870 !n-C4H5 + C2H2 + M = c-C6H7 + M 5.20E+25 -4.21 4000. ! 90 Torr RRKM
871 n-C4H5 + C2H2 = c-C6H7 5.00E+24 -5.46 4600. ! 760 Torr RRKM
872 !n-C4H5 + C2H2 = c-C6H7 7.70E+25 -5.50 5400. ! 7600 Torr RRKM
873 !
874 !n-C4H5 + C2H2 = l-C6H6 + H 5.80E+08 1.02 10900. ! 10 Torr RRKM
875 !n-C4H5 + C2H2 = l-C6H6 + H 5.80E+08 1.02 10900. ! 20 Torr RRKM
876 !n-C4H5 + C2H2 = l-C6H6 + H 5.80E+08 1.02 10900. ! 90 Torr RRKM
877 n-C4H5 + C2H2 = l-C6H6 + H 5.80E+08 1.02 10900. ! 760 Torr RRKM
878 !n-C4H5 + C2H2 = l-C6H6 + H 2.90E+04 2.24 8600. ! 7600 Torr RRKM
879 !
880 !n-C4H5 + C2H2 = A1 + H 2.10E+15 -1.07 4800. ! 10 Torr RRKM
881 !n-C4H5 + C2H2 = A1 + H 2.10E+15 -1.07 4800. ! 20 Torr RRKM
882 !n-C4H5 + C2H2 = A1 + H 2.10E+15 -1.07 4800. ! 90 Torr RRKM
883 n-C4H5 + C2H2 = A1 + H 1.60E+16 -1.33 5400. ! 760 Torr RRKM
884 !n-C4H5 + C2H2 = A1 + H 1.60E+18 -1.88 7400. ! 7600 Torr RRKM
885 !
886 C4H6 + H = n-C4H5 + H2 1.33E+06 2.53 12240.0 ! = C2H4 + H
887 C4H6 + H = i-C4H5 + H2 6.65E+05 2.53 9240.0 ! -3kcal/mol,/2
888 C4H6 + OH = n-C4H5 + H2O 6.20E+06 2.0 3430.0 ! refit to Liu et al.
889 C4H6 + OH = i-C4H5 + H2O 3.10E+06 2.0 430.0 ! -3kcal/mol
890 !
891 !C4H6 + C2H3 = C6H8 + H 7.40E+14 -0.66 8420.0 ! 20 Torr
892 !C4H6 + C2H3 = C6H8 + H 1.90E+17 -1.32 10600.0 ! 90 Torr
893 C4H6 + C2H3 = C6H8 + H 2.80E+21 -2.44 14720.0 ! 760 Torr
894 !
895 ! Reactions of 1,2-C4H6
896 !
897 C4H612 + H = C4H6 + H 2.00E+13 0.0 4000.0 ! Estimated
898 C4H612 + H = i-C4H5 + H2 1.70E+05 2.5 2490.0 ! = C3H6+H TS5
899 C4H612 + H = AC3H4 + CH3 2.00E+13 0.0 2000.0 ! Estimated
900 C4H612 + O = CH2CO + C2H4 1.20E+08 1.65 327.0 ! C3H6+O TS5
901 C4H612 + O = i-C4H5 + OH 1.80E+11 0.70 5880.0 ! C3H6+O TS5
902 C4H612 + OH = i-C4H5 + H2O 3.10E+06 2.00 -298.0 ! C3H6+OH
903 !
904 ! Reactions of C5H2 and C5H3
905 !
906 C5H2 + OH => C4H2 + H + CO 2.00E+13 0.0 0.0 ! Estimated
907 C5H2 + CH = C6H2 + H 5.00E+13 0.0 0.0 ! Estimated
908 C5H2 + O2 = H2C4O + CO 1.00E+12 0.0 0.0 ! Estimated
909 C5H3 + OH = C5H2 + H2O 1.00E+13 0.0 0.0 ! Estimated
910 C5H3 + CH = C6H2 + H + H 5.00E+13 0.0 0.0 ! Estimated
911 C5H3 + CH2 = l-C6H4 + H 5.00E+13 0.0 0.0 ! = C3H3+CH2
912 C5H3 + O2 = H2C4O + HCO 1.00E+12 0.0 0.0 ! Estimated
913 !
914 ! Reactions of C6H and C6H2
915 !
916 C6H + H (+M) = C6H2 (+M) 1.000E+17 -1.000 0.0
917 LOW / 3.750E+33 -4.800 1900.00/
918 TROE/ 0.6464 132.00 1315.00 5566.00 /
919 H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/
920 !C6H2 + H = C6H3 4.30E+45 -10.15 13250.0 ! 20 Torr
921 !C6H2 + H = C6H3 2.60E+46 -10.15 15500.0 ! 90 Torr
922 C6H2 + H = C6H3 1.10E+30 -4.92 10800.0 ! 760 Torr
923 C6H + O = C4H + C2O 5.00E+13 0.0 0.0 ! = C2H + O
924 C6H + H2 = H + C6H2 4.90E+05 2.5 560.0 ! = C2H + H2
925 C6H2 + O = C5H2 + CO 2.70E+13 0.0 1720.0 ! = C4H2 + O
926 C6H2 + OH =>C2H+C2H2+C2O 6.60E+12 0.0 -410.0 ! = C4H2 + OH
927 C6H2 + OH = C6H + H2O 3.37E+07 2.0 14000.0 ! = C2H2 + OH
928 !
929 ! Reactions of C6H3 and C6H4
930 !
931 !C6H3 + H = C4H2 + C2H2 2.40E+19 -1.60 2800.0 ! 20 Torr RRKM
932 !C6H3 + H = C4H2 + C2H2 3.70E+22 -2.50 5140.0 ! 90 Torr RRKM
933 C6H3 + H = C4H2 + C2H2 2.80E+23 -2.55 10780.0 ! 760 Torr RRKM
934 !
935 !C6H3 + H = l-C6H4 4.20E+44 -10.27 7890.0 ! 20 Torr RRKM
936 !C6H3 + H = l-C6H4 5.30E+46 -10.68 9270.0 ! 90 Torr RRKM
937 C6H3 + H = l-C6H4 3.40E+43 -9.01 12120.0 ! 760 Torr RRKM
938 !
939 C6H3 + H = C6H2 + H2 3.00E+13 0.00 0.0 ! C2H3+H
940 C6H3 + OH = C6H2 + H2O 5.00E+12 0.00 0.0
941 C6H3+O2 => CO+C3H2+HCCO 5.00E+11 0.00 0.0 ! Estimated
942 !
943 !l-C6H4 + H = n-C6H5 1.60E+44 -10.05 18400. ! 10 Torr RRKM
944 !l-C6H4 + H = n-C6H5 3.30E+44 -10.04 18800. ! 20 Torr RRKM
945 !l-C6H4 + H = n-C6H5 2.60E+43 -9.53 18100. ! 90 Torr RRKM
946 l-C6H4 + H = n-C6H5 5.90E+39 -8.25 15600. ! 760 Torr RRKM
947 !l-C6H4 + H = n-C6H5 9.50E+23 -3.54 5300. ! 7600 Torr RRKM
948 !
949 !l-C6H4 + H = A1- 4.40E+74 -19.09 25800. ! 10 Torr RRKM
950 !l-C6H4 + H = A1- 3.60E+77 -20.09 28100. ! 20 Torr RRKM
951 !l-C6H4 + H = A1- 4.70E+78 -20.10 29500. ! 90 Torr RRKM
952 l-C6H4 + H = A1- 1.70E+78 -19.72 31400. ! 760 Torr RRKM
953 !l-C6H4 + H = A1- 3.90E+69 -16.63 34100. ! 7600 Torr RRKM
954 !
955 !l-C6H4 + H = c-C6H4+ H 8.70E+45 -9.61 22300. ! 10 Torr RRKM
956 !l-C6H4 + H = c-C6H4+ H 2.20E+47 -9.98 24000. ! 20 Torr RRKM
957 !l-C6H4 + H = c-C6H4+ H 9.70E+48 -10.37 27000. ! 90 Torr RRKM
958 l-C6H4 + H = c-C6H4+ H 1.40E+54 -11.70 34500. ! 760 Torr RRKM
959 !l-C6H4 + H = c-C6H4+ H 5.70E+55 -11.98 41900. ! 7600 Torr RRKM
960 !
961 l-C6H4 + H = C6H3 + H2 6.65E+06 2.53 9240.0 ! = C4H4+H
962 l-C6H4 + OH = C6H3 + H2O 3.10E+06 2.0 430.0
963 !
964 !c-C6H4 + H = A1- 2.30E+79 -19.51 36800. ! 10 Torr RRKM
965 !c-C6H4 + H = A1- 1.20E+77 -18.77 36300. ! 20 Torr RRKM
966 !c-C6H4 + H = A1- 1.00E+71 -16.88 34200. ! 90 Torr RRKM
967 c-C6H4 + H = A1- 2.40E+60 -13.66 29500. ! 760 Torr RRKM
968 !c-C6H4 + H = A1- 1.50E+47 -9.74 22900. ! 7600 Torr RRKM
969 !
970 ! Reactions of C6H5 and C6H6
971 !
972 !n-C6H5 = A1- 3.70E+63 -16.49 36100. ! 10 Torr RRKM
973 !n-C6H5 = A1- 1.30E+62 -15.94 35800. ! 20 Torr RRKM
974 !n-C6H5 = A1- 1.30E+59 -14.78 35600. ! 90 Torr RRKM
975 n-C6H5 = A1- 5.10E+54 -13.11 35700. ! 760 Torr RRKM
976 !n-C6H5 = A1- 3.50E+46 -10.44 33600. ! 7600 Torr RRKM
977 !
978 !n-C6H5 = c-C6H4 + H 1.60E+65 -16.00 58400. ! 10 Torr RRKM
979 !n-C6H5 = c-C6H4 + H 2.70E+65 -15.93 59700. ! 20 Torr RRKM
980 !n-C6H5 = c-C6H4 + H 1.50E+64 -15.32 61500. ! 90 Torr RRKM
981 n-C6H5 = c-C6H4 + H 1.30E+59 -13.56 62000. ! 760 Torr RRKM
982 !n-C6H5 = c-C6H4 + H 1.10E+50 -10.69 60900. ! 7600 Torr RRKM
983 !
984 !n-C6H5 + H = i-C6H5 + H 2.40E+11 0.79 2410.0 ! 20 Torr RRKM
985 !n-C6H5 + H = i-C6H5 + H 9.20E+11 0.63 2990.0 ! 90 Torr RRKM
986 n-C6H5 + H = i-C6H5 + H 2.50E+20 -1.67 10800.0 ! 760 Torr RRKM
987 !
988 !n-C6H5 + H = C4H4 + C2H2 1.60E+19 -1.60 2220.0 ! 20 Torr RRKM
989 !n-C6H5 + H = C4H4 + C2H2 1.30E+20 -1.85 2960.0 ! 90 Torr RRKM
990 n-C6H5 + H = C4H4 + C2H2 6.30E+25 -3.34 10014.0 ! 760 Torr RRKM
991 !
992 !i-C6H5 + H = C4H4 + C2H2 2.40E+19 -1.60 2800.0 ! 20 Torr RRKM
993 !i-C6H5 + H = C4H4 + C2H2 3.70E+22 -2.50 5140.0 ! 90 Torr RRKM
994 i-C6H5 + H = C4H4 + C2H2 2.80E+23 -2.55 10780.0 ! 760 Torr RRKM
995 !
996 !n-C6H5 + H = l-C6H6 1.10E+42 -9.65 7000.0 ! 20 Torr RRKM
997 !n-C6H5 + H = l-C6H6 1.10E+42 -9.65 7000.0 ! 90 Torr RRKM
998 n-C6H5 + H = l-C6H6 2.00E+47 -10.26 13070.0 ! 760 Torr RRKM
999 !
1000 !i-C6H5 + H = l-C6H6 4.20E+44 -10.27 7890.0 ! 20 Torr RRKM
1001 !i-C6H5 + H = l-C6H6 5.30E+46 -10.68 9270.0 ! 90 Torr RRKM
1002 i-C6H5 + H = l-C6H6 3.40E+43 -9.01 12120.0 ! 760 Torr RRKM
1003 !
1004 n-C6H5 + H = l-C6H4 + H2 1.50E+13 0.00 0.0 ! 0.5*C2H3+H
1005 i-C6H5 + H = l-C6H4 + H2 3.00E+13 0.00 0.0 ! C2H3+H
1006 n-C6H5 + OH = l-C6H4 + H2O 2.50E+12 0.00 0.0
1007 i-C6H5 + OH = l-C6H4 + H2O 5.00E+12 0.00 0.0
1008 n-C6H5 + O2 => C4H4 + CO + HCO 4.16E+10 0.00 2500. ! =(n-C4H5+O2)
1009 i-C6H5 + O2 => CH2CO+CH2CO+C2H 7.86E+16 -1.80 0.0 ! =(i-C4H3+O2)
1010 !
1011 !l-C6H6 + H + M = n-C6H7 + M 2.90E+17 -0.52 1000. ! 10 Torr RRKM
1012 !l-C6H6 + H + M = n-C6H7 + M 2.90E+17 -0.52 1000. ! 20 Torr RRKM
1013 !l-C6H6 + H + M = n-C6H7 + M 2.90E+17 -0.52 1000. ! 90 Torr RRKM
1014 l-C6H6 + H = n-C6H7 1.50E+16 -1.69 1600. ! 760 Torr RRKM
1015 !l-C6H6 + H = n-C6H7 2.20E+18 -2.01 3200. ! 7600 Torr RRKM
1016 !
1017 !l-C6H6 + H + M = c-C6H7 + M 1.70E+28 -4.72 2800. ! 10 Torr RRKM
1018 !l-C6H6 + H + M = c-C6H7 + M 1.70E+28 -4.72 2800. ! 20 Torr RRKM
1019 !l-C6H6 + H + M = c-C6H7 + M 1.70E+28 -4.72 2800. ! 90 Torr RRKM
1020 l-C6H6 + H = c-C6H7 4.70E+27 -6.11 3800. ! 760 Torr RRKM
1021 !l-C6H6 + H = c-C6H7 5.10E+28 -6.10 4800. ! 7600 Torr RRKM
1022 !
1023 !l-C6H6 + H = A1 + H 8.70E+16 -1.34 3500. ! 10 Torr RRKM
1024 !l-C6H6 + H = A1 + H 8.70E+16 -1.34 3500. ! 20 Torr RRKM
1025 !l-C6H6 + H = A1 + H 8.70E+16 -1.34 3500. ! 90 Torr RRKM
1026 l-C6H6 + H = A1 + H 2.00E+18 -1.73 4500. ! 760 Torr RRKM
1027 !l-C6H6 + H = A1 + H 3.70E+20 -2.35 6800. ! 7600 Torr RRKM
1028 !
1029 l-C6H6 + H = n-C6H5 + H2 6.65E+05 2.53 12240.0 ! = C2H4 + H/2
1030 l-C6H6 + H = i-C6H5 + H2 3.33E+05 2.53 9240.0 ! -3kcal/mol,/4
1031 l-C6H6 + OH = n-C6H5 + H2O 6.20E+06 2.0 3430.0 ! see notes
1032 l-C6H6 + OH = i-C6H5 + H2O 3.10E+06 2.0 430.0 ! see notes
1033 !
1034 ! Reactions of C6H7 and C6H8
1035 !
1036 !n-C6H7 = c-C6H7 2.40E+23 -6.94 3200. ! 10 Torr RRKM
1037 !n-C6H7 = c-C6H7 4.10E+24 -7.11 3900. ! 20 Torr RRKM
1038 !n-C6H7 = c-C6H7 3.60E+27 -7.54 5800. ! 90 Torr RRKM
1039 n-C6H7 = c-C6H7 1.20E+31 -7.95 8900. ! 760 Torr RRKM
1040 !n-C6H7 = c-C6H7 9.40E+30 -7.30 10800. ! 7600 Torr RRKM
1041 !
1042 !n-C6H7 = A1 + H 5.90E+20 -3.98 10500. ! 10 Torr RRKM
1043 !n-C6H7 = A1 + H 8.40E+21 -4.22 11300. ! 20 Torr RRKM
1044 !n-C6H7 = A1 + H 8.80E+24 -4.86 13400. ! 90 Torr RRKM
1045 n-C6H7 = A1 + H 3.20E+26 -4.99 15500. ! 760 Torr RRKM
1046 !n-C6H7 = A1 + H 5.30E+25 -4.42 17300. ! 7600 Torr RRKM
1047 !
1048 !n-C6H7 + H = i-C6H7 + H 4.00E+41 -8.09 19200. ! 20 Torr
1049 !n-C6H7 + H = i-C6H7 + H 1.60E+42 -8.18 21800. ! 90 Torr
1050 n-C6H7 + H = i-C6H7 + H 2.40E+49 -10.72 15100. ! 760 Torr
1051 !
1052 !i-C6H7 + H = C6H8 1.20E+60 -13.86 21000. ! 20 Torr
1053 !i-C6H7 + H = C6H8 1.40E+55 -12.32 19300. ! 90 Torr
1054 i-C6H7 + H = C6H8 1.80E+39 -7.62 11000. ! 760 Torr
1055 !
1056 !n-C6H7 + H = C6H8 8.70E+69 -17.01 24000. ! 20 Torr
1057 !n-C6H7 + H = C6H8 6.70E+65 -15.64 23200. ! 90 Torr
1058 n-C6H7 + H = C6H8 5.60E+48 -10.54 14700. ! 760 Torr
1059 !
1060 n-C6H7 + H = l-C6H6 + H2 1.50E+13 0.00 0.
1061 i-C6H7 + H = l-C6H6 + H2 3.00E+13 0.00 0.
1062 n-C6H7 + OH = l-C6H6 + H2O 2.50E+12 0.00 0.
1063 i-C6H7 + OH = l-C6H6 + H2O 5.00E+12 0.00 0.
1064 n-C6H7 + O2 => C4H6 + CO + HCO 4.16E+10 0.00 2500. ! =(n-C4H5+O2)
1065 i-C6H7 + O2 => CH2CO+CH2CO+C2H3 7.86E+16 -1.80 0.0 ! =(i-C4H3+O2)
1066 !
1067 C6H8 + H = n-C6H7 + H2 1.33E+06 2.53 12240.0 ! = C2H4 + H
1068 C6H8 + H = i-C6H7 + H2 6.65E+05 2.53 9240.0 ! -3kcal/mol, /2
1069 C6H8 + OH = n-C6H7 + H2O 6.20E+06 2.0 3430.0 ! see notes
1070 C6H8 + OH = i-C6H7 + H2O 3.10E+06 2.0 430.0 ! see notes
1071 !
1072 ! Reactions of benzene and phenyl
1073 !
1074 !A1 + H = c-C6H7 3.20E+51 -12.57 13500. ! 20 Torr RRKM
1075 !A1 + H = c-C6H7 1.70E+52 -12.54 15000. ! 90 Torr RRKM
1076 A1 + H = c-C6H7 1.40E+51 -11.90 16100. ! 760 Torr RRKM
1077 !
1078 A1 + H = A1- + H2 2.50E+14 0.0 16000. ! Kiefer
1079 A1 + OH = A1- + H2O 1.60E+08 1.42 1450. ! CEC
1080 !
1081 A1- + H (+M) = A1 (+M) 1.00E+14 0.00 0. ! RRKM
1082 LOW/ 6.6E+75 -16.30 7000. /
1083 TROE / 1.0 0.1 584.9 6113. /
1084 H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/
1085 !
1086 ! Formation and reactions of A1C2H
1087 !
1088 !n-C4H3 + C4H2 = A1C2H- 1.40E+67 -17.42 23000. ! 10 Torr =(C2H2 + n-C4H3)
1089 !n-C4H3 + C4H2 = A1C2H- 2.30E+68 -17.65 24400. ! 20 Torr
1090 !n-C4H3 + C4H2 = A1C2H- 9.80E+68 -17.58 26500. ! 90 Torr
1091 n-C4H3 + C4H2 = A1C2H- 9.60E+70 -17.77 31300. ! 760 Torr
1092 !n-C4H3 + C4H2 = A1C2H- 1.90E+63 -15.25 30600. ! 7600 Torr
1093 !
1094 A1 + C2H = A1C2H + H 5.00E+13 0.0 0. ! Estimated
1095 !
1096 !A1- + C2H2 = n-A1C2H2 4.00E+39 -8.94 12000. ! 10 Torr RRKM
1097 !A1- + C2H2 = n-A1C2H2 7.70E+40 -9.19 13400. ! 20 Torr RRKM
1098 !A1- + C2H2 = n-A1C2H2 9.90E+41 -9.26 15700. ! 90 Torr RRKM
1099 A1- + C2H2 = n-A1C2H2 7.00E+38 -8.02 16400. ! 760 Torr RRKM
1100 !A1- + C2H2 = n-A1C2H2 7.90E+29 -5.15 13700. ! 7600 Torr RRKM
1101 !
1102 !A1- + C2H2 = A1C2H + H 5.60E+24 -3.38 15200. ! 10 Torr RRKM
1103 !A1- + C2H2 = A1C2H + H 7.50E+26 -3.96 17100. ! 20 Torr RRKM
1104 !A1- + C2H2 = A1C2H + H 9.90E+30 -5.07 21100. ! 90 Torr RRKM
1105 A1- + C2H2 = A1C2H + H 3.30E+33 -5.70 25500. ! 760 Torr RRKM
1106 !A1- + C2H2 = A1C2H + H 2.50E+29 -4.43 26400. ! 7600 Torr RRKM
1107 !
1108 !A1C2H + H = n-A1C2H2 4.70E+54 -13.06 16778. ! 10 Torr RRKM
1109 !A1C2H + H = n-A1C2H2 1.00E+54 -12.76 17185. ! 20 Torr RRKM
1110 !A1C2H + H = n-A1C2H2 1.20E+51 -11.69 17280. ! 90 Torr RRKM
1111 A1C2H + H = n-A1C2H2 3.00E+43 -9.22 15272. ! 760 Torr RRKM
1112 !A1C2H + H = n-A1C2H2 1.60E+32 -5.72 11090. ! 7600 Torr RRKM
1113 !
1114 !A1C2H + H = i-A1C2H2 4.70E+54 -13.06 16778. ! 10 Torr RRKM
1115 !A1C2H + H = i-A1C2H2 1.00E+54 -12.76 17185. ! 20 Torr RRKM
1116 !A1C2H + H = i-A1C2H2 1.20E+51 -11.69 17280. ! 90 Torr RRKM
1117 A1C2H + H = i-A1C2H2 3.00E+43 -9.22 15272. ! 760 Torr RRKM
1118 !A1C2H + H = i-A1C2H2 1.60E+32 -5.72 11090. ! 7600 Torr RRKM
1119 !
1120 A1C2H + H = A1C2H* + H2 2.50E+14 0.0 16000. ! =A1+H
1121 A1C2H + H = A1C2H- + H2 2.50E+14 0.0 16000. ! =A1+H
1122 A1C2H + OH = A1C2H* + H2O 1.60E+08 1.42 1450.0 ! =A1+OH
1123 A1C2H + OH = A1C2H- + H2O 1.60E+08 1.42 1450.0 ! =A1+OH
1124 !
1125 A1C2H- + H (+M) = A1C2H (+M) 1.00E+14 0.00 0. ! = A1-+H
1126 LOW/ 6.6E+75 -16.30 7000. /
1127 TROE / 1.0 0.1 584.9 6113. /
1128 H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/
1129 !
1130 A1C2H* + H (+M) = A1C2H (+M) 1.00E+14 0.00 0. ! = A1-+H
1131 LOW/ 6.6E+75 -16.30 7000. /
1132 TROE / 1.0 0.1 584.9 6113. /
1133 H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/
1134 !
1135 ! Formation and reactions of phenylvinyl and styrene
1136 !
1137 A1 + C2H3 = A1C2H3 + H 7.90E+11 0.0 6400. ! Stein
1138 A1- + C2H4 = A1C2H3 + H 2.51E+12 0.0 6190. ! Stein
1139 !
1140 !A1- + C2H3 = A1C2H3 1.90E+48 -10.52 17489. ! RRKM 20 Torr
1141 !A1- + C2H3 = A1C2H3 3.90E+38 -7.63 12868. ! RRKM 90 Torr
1142 A1- + C2H3 = A1C2H3 1.20E+27 -4.22 7235. ! RRKM 760 Torr
1143 !
1144 !A1- + C2H3 = i-A1C2H2 + H 1.80E+31 -4.63 31652. ! RRKM 20 Torr
1145 !A1- + C2H3 = i-A1C2H2 + H 5.80E+18 -1.00 26852. ! RRKM 90 Torr
1146 A1- + C2H3 = i-A1C2H2 + H 8.50E-02 4.71 18424. ! RRKM 760 Torr
1147 !
1148 !A1- + C2H3 = n-A1C2H2 + H 1.50E+32 -4.91 35504. ! RRKM 20 Torr
1149 !A1- + C2H3 = n-A1C2H2 + H 5.10E+20 -1.56 31412. ! RRKM 90 Torr
1150 A1- + C2H3 = n-A1C2H2 + H 9.40E+00 4.14 23234. ! RRKM 760 Torr
1151 !
1152 !A1C2H3 = i-A1C2H2 + H 1.20E+46 -9.07 118323. ! RRKM 20 Torr
1153 !A1C2H3 = i-A1C2H2 + H 3.80E+37 -6.55 114204. ! RRKM 90 Torr
1154 A1C2H3 = i-A1C2H2 + H 5.30E+27 -3.63 109332. ! RRKM 760 Torr
1155 !
1156 !A1C2H3 = n-A1C2H2 + H 1.90E+54 -11.39 130224. ! RRKM 20 Torr
1157 !A1C2H3 = n-A1C2H2 + H 1.30E+44 -8.36 125385. ! RRKM 90 Torr
1158 A1C2H3 = n-A1C2H2 + H 1.10E+32 -4.77 119483. ! RRKM 760 Torr
1159 !
1160 A1C2H3 + H = A1C2H3*+ H2 2.50E+14 0.0 16000.
1161 A1C2H3 + OH = A1C2H3* + H2O 1.60E+08 1.42 1450.
1162 A1C2H3* + H (+M) = A1C2H3 (+M) 1.00E+14 0.00 0. ! = A1-+H
1163 LOW/ 6.6E+75 -16.30 7000. /
1164 TROE / 1.0 0.1 584.9 6113. /
1165 H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/
1166 !
1167 A1C2H3 + H = n-A1C2H2 + H2 6.65E+06 2.53 12240.0
1168 A1C2H3 + H = i-A1C2H2 + H2 3.33E+05 2.53 9240.0
1169 A1C2H3 + OH = n-A1C2H2 + H2O 3.10E+06 2.0 3430.0
1170 A1C2H3 + OH = i-A1C2H2 + H2O 1.55E+06 2.0 430.0
1171 !
1172 n-A1C2H2 + H = A1C2H + H2 1.50E+13 0.0 0.
1173 i-A1C2H2 + H = A1C2H + H2 3.00E+13 0.0 0.
1174 !
1175 !n-A1C2H2 + H = i-A1C2H2 + H 2.30E+37 -6.00 35164. ! RRKM 20 Torr
1176 !n-A1C2H2 + H = i-A1C2H2 + H 1.20E+25 -2.42 30530. ! RRKM 90 Torr
1177 n-A1C2H2 + H = i-A1C2H2 + H 9.90E+04 3.37 22040. ! RRKM 760 Torr
1178 !
1179 n-A1C2H2 + OH = A1C2H + H2O 2.50E+12 0.0 0.
1180 i-A1C2H2 + OH = A1C2H + H2O 5.00E+12 0.0 0.
1181 !
1182 ! Formation and reactions of A2
1183 !
1184 !A1C2H* + C2H2 = A2-1 7.50E+74 -18.83 34200. ! 10 Torr RRKM
1185 !A1C2H* + C2H2 = A2-1 5.20E+72 -18.11 33900. ! 20 Torr RRKM
1186 !A1C2H* + C2H2 = A2-1 2.00E+72 -17.74 36600. ! 90 Torr RRKM
1187 A1C2H* + C2H2 = A2-1 1.10E+62 -14.56 33100. ! 760 Torr RRKM
1188 !A1C2H* + C2H2 = A2-1 5.10E+48 -10.53 28000. ! 7600 Torr RRKM
1189 !
1190 !A1C2H* + C2H2 = A1C2H)2 + H 1.10E+29 -4.44 24300. ! 10 Torr RRKM
1191 !A1C2H* + C2H2 = A1C2H)2 + H 5.50E+32 -5.46 27600. ! 20 Torr RRKM
1192 !A1C2H* + C2H2 = A1C2H)2 + H 4.80E+29 -4.59 26000. ! 90 Torr RRKM
1193 A1C2H* + C2H2 = A1C2H)2 + H 1.80E+19 -1.67 18800. ! 760 Torr RRKM
1194 !A1C2H* + C2H2 = A1C2H)2 + H 2.10E+10 0.85 13700. ! 7600 Torr RRKM
1195 !
1196 !A1C2H* + C2H2= naphthyne + H 7.90E+57 -12.78 43200. ! 10 Torr RRKM
1197 !A1C2H* + C2H2= naphthyne + H 2.30E+58 -12.87 44600. ! 20 Torr RRKM
1198 !A1C2H* + C2H2= naphthyne + H 5.20E+64 -14.54 52200. ! 90 Torr RRKM
1199 A1C2H* + C2H2= naphthyne + H 5.70E+64 -14.41 57000. ! 760 Torr RRKM
1200 !A1C2H* + C2H2= naphthyne + H 4.40E+56 -12.00 57100. ! 7600 Torr RRKM
1201 !
1202 !A1C2H)2 + H = A2-1 9.50E+84 -21.09 37600. ! 10 Torr RRKM
1203 !A1C2H)2 + H = A2-1 2.00E+82 -20.23 36900. ! 20 Torr RRKM
1204 !A1C2H)2 + H = A2-1 2.00E+75 -18.06 34500. ! 90 Torr RRKM
1205 A1C2H)2 + H = A2-1 6.90E+63 -14.57 29900. ! 760 Torr RRKM
1206 !A1C2H)2 + H = A2-1 1.50E+51 -10.77 25500. ! 7600 Torr RRKM
1207 !
1208 !A1C2H)2 + H = naphthyne + H 2.00E+69 -15.48 48400. ! 10 Torr RRKM
1209 !A1C2H)2 + H = naphthyne + H 3.90E+74 -16.91 53700. ! 20 Torr RRKM
1210 !A1C2H)2 + H = naphthyne + H 2.70E+76 -17.32 58200. ! 90 Torr RRKM
1211 A1C2H)2 + H = naphthyne + H 1.90E+73 -16.30 60900. ! 760 Torr RRKM
1212 !A1C2H)2 + H = naphthyne + H 9.60E+62 -13.29 59500. ! 7600 Torr RRKM
1213 !
1214 !naphthyne + H = A2-1 3.70E+67 -17.51 38000. ! 10 Torr RRKM
1215 !naphthyne + H = A2-1 3.30E+65 -16.79 37400. ! 20 Torr RRKM
1216 !naphthyne + H = A2-1 5.90E+61 -15.42 36500. ! 90 Torr RRKM
1217 naphthyne + H = A2-1 4.90E+52 -12.43 33000. ! 760 Torr RRKM
1218 !naphthyne + H = A2-1 2.00E+43 -9.35 30700. ! 7600 Torr RRKM
1219 !
1220 A1C2H + C2H = A1C2H)2 + H 5.00E+13 0.0 0. ! Estimated
1221 !
1222 !A1C2H3*+ C2H2 = A2 + H 2.10E+15 -1.07 6000. ! 10 Torr (n-C4H5+C2H2, +1.2 kcal/mol)
1223 !A1C2H3*+ C2H2 = A2 + H 2.10E+15 -1.07 6000. ! 20 Torr
1224 !A1C2H3*+ C2H2 = A2 + H 2.10E+15 -1.07 6000. ! 90 Torr
1225 A1C2H3*+ C2H2 = A2 + H 1.60E+16 -1.33 6600. ! 760 Torr
1226 !A1C2H3*+ C2H2 = A2 + H 1.60E+18 -1.88 8600. ! 7600 Torr
1227 !
1228 !n-A1C2H2 + C2H2 = A2 + H 2.10E+15 -1.07 4800. ! 10 Torr (n-C4H5 + C2H2)
1229 !n-A1C2H2 + C2H2 = A2 + H 2.10E+15 -1.07 4800. ! 20 Torr
1230 !n-A1C2H2 + C2H2 = A2 + H 2.10E+15 -1.07 4800. ! 90 Torr
1231 n-A1C2H2 + C2H2 = A2 + H 1.60E+16 -1.33 5400. ! 760 Torr
1232 !n-A1C2H2 + C2H2 = A2 + H 1.60E+18 -1.88 7400. ! 7600 Torr
1233 !
1234 A2 + H = A2-1 + H2 2.50E+14 0.0 16000.
1235 A2 + H = A2-2 + H2 2.50E+14 0.0 16000.
1236 A2 + OH = A2-1 + H2O 1.60E+08 1.42 1450.0
1237 A2 + OH = A2-2 + H2O 1.60E+08 1.42 1450.0
1238 !
1239 A2-1 + H (+M) = A2 (+M) 1.00E+14 0.0 0.0 ! RRKM
1240 LOW / 3.80E+127 -31.434 18676.0 /
1241 TROE / 0.200 122.8 478.4 5411.9 /
1242 H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/
1243 A2-2 + H (+M) = A2 (+M) 1.00E+14 0.0 0.0 ! RRKM
1244 LOW / 9.50E+129 -32.132 18782.0 /
1245 TROE / 0.870 492.7 117.9 5652.0 /
1246 H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/
1247 !A2-1 + H = A2-2 + H 8.80E+58 -11.68 60974.0 ! 20 Torr RRKM
1248 !A2-1 + H = A2-2 + H 6.50E+45 -7.90 55488.0 ! 90 Torr RRKM
1249 A2-1 + H = A2-2 + H 2.40E+24 -1.81 45281.0 ! 760 Torr RRKM
1250 !
1251 ! Formation and reactions of A2C2H
1252 !
1253 ! A2C2HA 1-ethynylnaphthalene
1254 ! A2C2HB 2-ethynylnaphthalene
1255 !
1256 A2 + C2H = A2C2HA + H 5.00E+13 0.0 0. ! Estimated
1257 A2 + C2H = A2C2HB + H 5.00E+13 0.0 0. ! Estimated
1258 !
1259 !A2-1 + C2H2 = A2C2H2 3.80E+37 -8.23 12600. ! 10 Torr RRKM
1260 !A2-1 + C2H2 = A2C2H2 4.50E+39 -8.71 14300. ! 20 Torr RRKM
1261 !A2-1 + C2H2 = A2C2H2 3.40E+43 -9.56 18200. ! 90 Torr RRKM
1262 A2-1 + C2H2 = A2C2H2 1.70E+43 -9.12 21100. ! 760 Torr RRKM
1263 !A2-1 + C2H2 = A2C2H2 2.00E+28 -4.59 14400. ! 7600 Torr RRKM
1264 !
1265 !A2-1 + C2H2 = A2C2HA + H 1.20E+21 -2.35 16300. ! 10 Torr RRKM
1266 !A2-1 + C2H2 = A2C2HA + H 1.40E+22 -2.64 17400. ! 20 Torr RRKM
1267 !A2-1 + C2H2 = A2C2HA + H 9.10E+24 -3.39 20400. ! 90 Torr RRKM
1268 A2-1 + C2H2 = A2C2HA + H 1.30E+24 -3.06 22600. ! 760 Torr RRKM
1269 !A2-1 + C2H2 = A2C2HA + H 1.60E+14 -0.19 20000. ! 7600 Torr RRKM
1270 !
1271 !A2C2HA + H = A2C2H2 1.80E+48 -11.17 14200. ! 10 Torr RRKM
1272 !A2C2HA + H = A2C2H2 1.90E+50 -11.63 16200. ! 20 Torr RRKM
1273 !A2C2HA + H = A2C2H2 3.30E+51 -11.72 18900. ! 90 Torr RRKM
1274 A2C2HA + H = A2C2H2 5.90E+46 -10.03 19100. ! 760 Torr RRKM
1275 !A2C2HA + H = A2C2H2 1.70E+30 -5.07 11200. ! 7600 Torr RRKM
1276 !
1277 A2C2H2 + H = A2C2HA + H2 1.50E+13 0.0 0. ! Estimated
1278 A2C2H2 + OH = A2C2HA + H2O 2.50E+12 0.0 0. ! Estimated
1279 !
1280 A2C2HA + H = A2C2HA* + H2 2.50E+14 0.0 16000.
1281 A2C2HB + H = A2C2HB* + H2 2.50E+14 0.0 16000.
1282 A2C2HA + OH = A2C2HA* + H2O 1.60E+08 1.42 1450.
1283 A2C2HB + OH = A2C2HB* + H2O 1.60E+08 1.42 1450.
1284 !
1285 A2C2HB* + H (+M) = A2C2HB (+M) 1.00E+14 0.0 0.0
1286 LOW / 3.80E+127 -31.434 18676.0 /
1287 TROE / 0.200 122.8 478.4 5411.9 /
1288 H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/
1289 A2C2HA* + H (+M) = A2C2HA (+M) 1.00E+14 0.0 0.0
1290 LOW / 9.50E+129 -32.132 18782.0 /
1291 TROE / 0.870 492.7 117.9 5652.0 /
1292 H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/
1293 !
1294 ! Formation and reactions of A3
1295 !
1296 !A2C2HB* + C2H2 = A3-1 7.50E+74 -18.83 34200. ! 10 Torr RRKM
1297 !A2C2HB* + C2H2 = A3-1 5.20E+72 -18.11 33900. ! 20 Torr RRKM
1298 !A2C2HB* + C2H2 = A3-1 2.00E+72 -17.74 36600. ! 90 Torr RRKM
1299 A2C2HB* + C2H2 = A3-1 1.10E+62 -14.56 33100. ! 760 Torr RRKM
1300 !A2C2HB* + C2H2 = A3-1 5.10E+48 -10.53 28000. ! 7600 Torr RRKM
1301 !
1302 !A2C2HB* + C2H2 = A2C2H)2 + H 1.10E+29 -4.44 24300. ! 10 Torr RRKM
1303 !A2C2HB* + C2H2 = A2C2H)2 + H 5.50E+32 -5.46 27600. ! 20 Torr RRKM
1304 !A2C2HB* + C2H2 = A2C2H)2 + H 4.80E+29 -4.59 26000. ! 90 Torr RRKM
1305 A2C2HB* + C2H2 = A2C2H)2 + H 1.80E+19 -1.67 18800. ! 760 Torr RRKM
1306 !A2C2HB* + C2H2 = A2C2H)2 + H 2.10E+10 0.85 13700. ! 7600 Torr RRKM
1307 !
1308 !A2C2H)2 + H = A3-1 9.50E+84 -21.09 37600. ! 10 Torr RRKM
1309 !A2C2H)2 + H = A3-1 2.00E+82 -20.23 36900. ! 20 Torr RRKM
1310 !A2C2H)2 + H = A3-1 2.00E+75 -18.06 34500. ! 90 Torr RRKM
1311 A2C2H)2 + H = A3-1 6.90E+63 -14.57 29900. ! 760 Torr RRKM
1312 !A2C2H)2 + H = A3-1 1.50E+51 -10.77 25500. ! 7600 Torr RRKM
1313 !
1314 !A2C2HA* + C2H2 = A3-4 7.50E+74 -18.83 34200. ! 10 Torr RRKM
1315 !A2C2HA* + C2H2 = A3-4 5.20E+72 -18.11 33900. ! 20 Torr RRKM
1316 !A2C2HA* + C2H2 = A3-4 2.00E+72 -17.74 36600. ! 90 Torr RRKM
1317 A2C2HA* + C2H2 = A3-4 1.10E+62 -14.56 33100. ! 760 Torr RRKM
1318 !A2C2HA* + C2H2 = A3-4 5.10E+48 -10.53 28000. ! 7600 Torr RRKM
1319 !
1320 !A2C2HA* + C2H2 = A2C2H)2 + H 1.10E+29 -4.44 24300. ! 10 Torr RRKM
1321 !A2C2HA* + C2H2 = A2C2H)2 + H 5.50E+32 -5.46 27600. ! 20 Torr RRKM
1322 !A2C2HA* + C2H2 = A2C2H)2 + H 4.80E+29 -4.59 26000. ! 90 Torr RRKM
1323 A2C2HA* + C2H2 = A2C2H)2 + H 1.80E+19 -1.67 18800. ! 760 Torr RRKM
1324 !A2C2HA* + C2H2 = A2C2H)2 + H 2.10E+10 0.85 13700. ! 7600 Torr RRKM
1325 !
1326 !A2C2H)2 + H = A3-4 9.50E+84 -21.09 37600. ! 10 Torr RRKM
1327 !A2C2H)2 + H = A3-4 2.00E+82 -20.23 36900. ! 20 Torr RRKM
1328 !A2C2H)2 + H = A3-4 2.00E+75 -18.06 34500. ! 90 Torr RRKM
1329 A2C2H)2 + H = A3-4 6.90E+63 -14.57 29900. ! 760 Torr RRKM
1330 !A2C2H)2 + H = A3-4 1.50E+51 -10.77 25500. ! 7600 Torr RRKM
1331 !
1332 A2C2HA + C2H = A2C2H)2 + H 5.00E+13 0.0 0. ! Estimated
1333 A2C2HB + C2H = A2C2H)2 + H 5.00E+13 0.0 0. ! Estimated
1334 !
1335 A3 + H = A3-1 + H2 2.50E+14 0.0 16000.
1336 A3 + H = A3-4 + H2 2.50E+14 0.0 16000.
1337 A3 + OH = A3-1 + H2O 1.60E+08 1.42 1450.
1338 A3 + OH = A3-4 + H2O 1.60E+08 1.42 1450.
1339 !
1340 A3-1 + H (+M) = A3 (+M) 1.00E+14 0.0 0.
1341 LOW / 4.0E+148 -37.505 20551.0 /
1342 TROE / 1.000 536.3 144.9 5632.8 /
1343 H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/
1344 A3-4 + H (+M) = A3 (+M) 1.00E+14 0.0 0.0
1345 LOW /2.1E+139 -34.803 18378.0 /
1346 TROE / 0.001 171.4 171.4 4992.8 /
1347 H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/
1348 !A3-1 + H = A3-4 + H 1.70E+72 -15.215 77175.0 ! 20 Torr
1349 !A3-1 + H = A3-4 + H 9.30E+58 -11.447 71113.0 ! 90 Torr
1350 A3-1 + H = A3-4 + H 3.80E+40 -6.309 61782.0 ! 760 Torr
1351 !
1352 ! Formation and reactions of A4
1353 !
1354 A3 + C2H = A3C2H + H 5.00E+13 0.00 0. ! Estimated
1355 !
1356 !A3-4 + C2H2 = A3C2H2 8.10E+44 -10.38 20600. ! 10 Torr RRKM
1357 !A3-4 + C2H2 = A3C2H2 6.70E+45 -10.55 21200. ! 20 Torr RRKM
1358 !A3-4 + C2H2 = A3C2H2 6.50E+53 -12.59 26900. ! 90 Torr RRKM
1359 A3-4 + C2H2 = A3C2H2 8.00E+61 -14.50 34800. ! 760 Torr RRKM
1360 !A3-4 + C2H2 = A3C2H2 5.60E+50 -10.96 31300. ! 7600 Torr RRKM
1361 !
1362 !A3-4 + C2H2 = A3C2H + H 3.80E+17 -1.12 22300. ! 10 Torr RRKM
1363 !A3-4 + C2H2 = A3C2H + H 8.00E+17 -1.21 22600. ! 20 Torr RRKM
1364 !A3-4 + C2H2 = A3C2H + H 3.40E+12 0.34 19700. ! 90 Torr RRKM
1365 A3-4 + C2H2 = A3C2H + H 1.20E+26 -3.44 30200. ! 760 Torr RRKM
1366 !A3-4 + C2H2 = A3C2H + H 7.30E+26 -3.52 35100. ! 7600 Torr RRKM
1367 !
1368 !A3-4 + C2H2 = A4 + H 3.60E+22 -2.91 13600. ! 10 Torr RRKM
1369 !A3-4 + C2H2 = A4 + H 4.00E+23 -3.20 14400. ! 20 Torr RRKM
1370 !A3-4 + C2H2 = A4 + H 8.90E+24 -3.56 15900. ! 90 Torr RRKM
1371 A3-4 + C2H2 = A4 + H 3.30E+24 -3.36 17800. ! 760 Torr RRKM
1372 !A3-4 + C2H2 = A4 + H 5.70E+25 -3.60 22700. ! 7600 Torr RRKM
1373 !
1374 !A3C2H + H = A3C2H2 4.90E+37 -8.29 8400. ! 10 Torr RRKM
1375 !A3C2H + H = A3C2H2 5.20E+47 -11.05 14700. ! 20 Torr RRKM
1376 !A3C2H + H = A3C2H2 1.40E+56 -13.21 21000. ! 90 Torr RRKM
1377 A3C2H + H = A3C2H2 1.90E+64 -15.12 29300. ! 760 Torr RRKM
1378 !A3C2H + H = A3C2H2 4.50E+51 -11.16 24900. ! 7600 Torr RRKM
1379 !
1380 !A3C2H + H = A4 + H 6.50E+25 -3.79 8700. ! 10 Torr RRKM
1381 !A3C2H + H = A4 + H 6.80E+26 -4.07 9500. ! 20 Torr RRKM
1382 !A3C2H + H = A4 + H 4.20E+27 -4.25 10900. ! 90 Torr RRKM
1383 A3C2H + H = A4 + H 9.00E+38 -7.39 20700. ! 760 Torr RRKM
1384 !A3C2H + H = A4 + H 5.20E+27 -4.08 17700. ! 7600 Torr RRKM
1385 !
1386 !A3C2H2 = A4 + H 7.90E+46 -11.42 26400. ! 10 Torr RRKM
1387 !A3C2H2 = A4 + H 7.30E+48 -11.86 28100. ! 20 Torr RRKM
1388 !A3C2H2 = A4 + H 6.30E+59 -14.70 36900. ! 90 Torr RRKM
1389 A3C2H2 = A4 + H 2.00E+63 -15.28 43200. ! 760 Torr RRKM
1390 !A3C2H2 = A4 + H 2.50E+33 -6.48 26800. ! 7600 Torr RRKM
1391 !
1392 A4 + H = A4- + H2 2.50E+14 0.0 16000.
1393 A4 + OH = A4- + H2O 1.60E+08 1.42 1450.
1394 A4- + H = A4 1.00E+14 0.0 0.
1395 !
1396 ! Formation and reactions of biphenyl
1397 !
1398 !A1 + A1- = P2 + H 5.60E+12 -0.074 7550.0 ! 20 Torr RRKM
1399 !A1 + A1- = P2 + H 1.50E+14 -0.45 8915.0 ! 90 Torr RRKM
1400 A1 + A1- = P2 + H 1.10E+23 -2.92 15890.0 ! 760 Torr RRKM
1401 !
1402 !A1 + A1- = P2-H 8.10E+36 -8.62 9125.0 ! 20 Torr RRKM
1403 !A1 + A1- = P2-H 2.20E+36 -8.21 9920.0 ! 90 Torr RRKM
1404 A1 + A1- = P2-H 3.70E+32 -6.74 9870.0 ! 760 Torr RRKM
1405 !
1406 !P2-H = P2 + H 6.10E+42 -10.09 27460.0 ! 20 Torr RRKM
1407 !P2 + H = P2-H 2.40E+40 -9.06 11570.0 ! 90 Torr RRKM
1408 P2-H = P2 + H 3.80E+37 -7.96 27880.0 ! 760 Torr RRKM
1409 !
1410 !A1- + A1- = P2 3.80E+31 -5.75 7950.0 ! 20 Torr RRKM
1411 !A1- + A1- = P2 6.10E+25 -4.00 5590.0 ! 90 Torr RRKM
1412 A1- + A1- = P2 2.00E+19 -2.05 2900.0 ! 760 Torr RRKM
1413 !
1414 !A1- + A1- = P2- + H 7.00E+23 -2.33 38540.0 ! 20 Torr RRKM
1415 !A1- + A1- = P2- + H 8.60E+13 0.50 34820.0 ! 90 Torr RRKM
1416 A1- + A1- = P2- + H 2.30E-01 4.62 28950.0 ! 760 Torr RRKM
1417 !
1418 !P2 = P2- + H 9.00E+37 -6.63 119580.0 ! 20 Torr RRKM
1419 !P2 = P2- + H 8.10E+31 -4.79 117120.0 ! 90 Torr RRKM
1420 P2 = P2- + H 1.10E+25 -2.72 114270.0 ! 760 Torr RRKM
1421 !
1422 P2 + H = P2- + H2 2.50E+14 0.0 16000.
1423 P2 + OH = P2- + H2O 1.60E+08 1.42 1450.
1424 !
1425 P2- + C2H2 = A3 + H 4.60E+06 1.97 7300.0 ! A3-+C2H2, kinf
1426 !
1427 ! Benzene oxidation
1428 !
1429 A1 + O = C6H5O + H 2.20E+13 0.0 4530.0 ! CEC
1430 A1 + OH = C6H5OH + H 1.30E+13 0.0 10600.0 ! CEC
1431 A1- + O2 = C6H5O + O 2.10E+12 0.0 7470.0 ! LIN
1432 !A1- + O2 = C6H5O + O 2.70E+12 0.35 5970.0 ! Sum of two channels, Just
1433 !
1434 C6H5O = CO + C5H5 2.50E+11 0.0 43900.0 ! LIN
1435 C6H5O + H = CO + C5H6 3.00E+13 0.0 0.0 ! Est.
1436 C6H5O + O = HCO + 2C2H2 + CO 3.00E+13 0.0 0.0 ! Est.
1437 C6H5O + H (+M) = C6H5OH (+M) 2.5E+14 0.0 0.0
1438 LOW / 1.00E+94 -21.84 13880.0 /
1439 TROE / 0.043 304.2 60000. 5896.4 /
1440 H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/
1441 !
1442 C6H5OH + H = C6H5O + H2 1.15E+14 0.0 12400.0 ! LIN
1443 C6H5OH + O = C6H5O + OH 2.80E+13 0.0 7352.0 ! Brezinski
1444 C6H5OH + OH = C6H5O + H2O 6.00E+12 0.0 0.0 ! LIN
1445 !
1446 C5H5 + H (+M) = C5H6 (+M) 1.00E+14 0.0 0.0 ! RRKM
1447 LOW / 4.4E+80 -18.28 12994.0 /
1448 TROE / 0.068 400.7 4135.8 5501.9 /
1449 H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/
1450 !
1451 C5H5 + O = n-C4H5 + CO 1.00E+14 0.0 0.0 ! Brezinsky
1452 C5H5 + OH = C5H4OH + H 5.00E+12 0.0 0.0 ! Est.
1453 C5H5 + HO2 = C5H5O + OH 3.00E+13 0.0 0.0 ! Brezinsky
1454 !
1455 C5H6 + H = C5H5 + H2 2.20E+08 1.77 3000.0 ! Brezinsky
1456 C5H6 + O = C5H5 + OH 1.80E+13 0.0 3080.0 ! Brezinsky
1457 C5H6 + OH = C5H5 + H2O 3.43E+09 1.18 -447.0 ! Brezinsky
1458 !
1459 C5H5O = n-C4H5 + CO 2.50E+11 0.0 43900.0 ! Brezinsky
1460 C5H5O + H = CH2O + 2C2H2 3.00E+13 0.0 0.0 ! Est.
1461 C5H5O + O = CO2 + n-C4H5 3.00E+13 0.0 0.0 ! Est.
1462 !
1463 C5H4OH = C5H4O + H 2.10E+13 0.0 48000.0 ! Brezinsky
1464 C5H4OH + H = CH2O + 2C2H2 3.00E+13 0.0 0.0 ! Est.
1465 C5H4OH + O = CO2 + n-C4H5 3.00E+13 0.0 0.0 ! Est.
1466 !
1467 C5H4O = CO + C2H2 + C2H2 1.00E+15 0.0 78000.0 ! Brezinsky
1468 C5H4O + O = CO2 + 2C2H2 3.00E+13 0.0 0.0 ! Est
1469 !
1470 ! Higher PAH oxidation by OH
1471 !
1472 A1C2H + OH => A1- + CH2CO 2.18E-04 4.5 -1000.0 ! =C2H2+OH
1473 A1C2H)2 + OH => A1C2H- + CH2CO 2.18E-04 4.5 -1000.0 ! =C2H2+OH
1474 A2C2HA + OH => A2-1 + CH2CO 2.18E-04 4.5 -1000.0 ! =C2H2+OH
1475 A2C2HB + OH => A2-2 + CH2CO 2.18E-04 4.5 -1000.0 ! =C2H2+OH
1476 A3C2H + OH => A3-4 + CH2CO 2.18E-04 4.5 -1000.0 ! =C2H2+OH
1477 !
1478 A1C2H + OH => C6H5O + C2H2 1.30E+13 0.0 10600.0 ! CEC
1479 A1C2H3 + OH => C6H5O + C2H4 1.30E+13 0.0 10600.0 ! CEC
1480 A1C2H)2 + OH => C4H2 + C6H5O 1.30E+13 0.0 10600.0 ! CEC
1481 A2 + OH => A1C2H + CH2CO + H 1.30E+13 0.0 10600.0 ! CEC
1482 A2C2HA + OH => A1C2H + H2C4O + H 1.30E+13 0.0 10600.0 ! CEC
1483 A2C2HB + OH => A1C2H + H2C4O + H 1.30E+13 0.0 10600.0 ! CEC
1484 A3 + OH => A2C2HB + CH2CO + H 6.50E+12 0.0 10600.0 ! CEC
1485 A3 + OH => A2C2HA + CH2CO + H 6.50E+12 0.0 10600.0 ! CEC
1486 A3C2H + OH => A2C2HA + H2C4O + H 6.50E+12 0.0 10600.0 ! CEC
1487 A3C2H + OH => A2C2HB + H2C4O + H 6.50E+12 0.0 10600.0 ! CEC
1488 A4 + OH => A3-4 + CH2CO 1.30E+13 0.0 10600.0 ! CEC
1489 !
1490 ! Higher PAH oxidation by O
1491 !
1492 A1C2H + O => HCCO + A1- 2.04E+07 2.0 1900.0 ! =C2H2+O
1493 A1C2H)2 + O => HCCO + A1C2H- 2.04E+07 2.0 1900.0 ! =C2H2+O
1494 A1C2H3 + O => A1- + CH3 + CO 1.92E+07 1.83 220.0 ! =C2H4+O
1495 A2C2HA + O => HCCO + A2-1 2.04E+07 2.0 1900.0 ! =C2H2+O
1496 A2C2HB + O => HCCO + A2-2 2.04E+07 2.0 1900.0 ! =C2H2+O
1497 !
1498 A1C2H + O => C2H + C6H5O 2.20E+13 0.0 4530.0 ! =A1 + O
1499 A1C2H3 + O => C2H3 + C6H5O 2.20E+13 0.0 4530.0 ! =A1 + O
1500 A1C2H)2 + O => C6H5O + C4H 2.20E+13 0.0 4530.0 ! =A1 + O
1501 A2 + O => CH2CO + A1C2H 2.20E+13 0.0 4530.0 ! =A1 + O
1502 A2C2HA + O => A1C2H)2 + CH2CO 2.20E+13 0.0 4530.0 ! =A1 + O
1503 A2C2HB + O => A1C2H)2 + CH2CO 2.20E+13 0.0 4530.0 ! =A1 + O
1504 A3 + O => A2C2HA + CH2CO 1.10E+13 0.0 4530.0 ! =A1 + O / 2
1505 A3 + O => A2C2HB + CH2CO 1.10E+13 0.0 4530.0 ! =A1 + O / 2
1506 A3C2H + O => A2C2HA + H2C4O 1.10E+13 0.0 4530.0 ! =A1 + O / 2
1507 A3C2H + O => A2C2HB + H2C4O 1.10E+13 0.0 4530.0 ! =A1 + O / 2
1508 A4 + O => A3-4 + HCCO 2.20E+13 0.0 4530.0 ! =A1 + O
1509 !
1510 ! Higher PAH oxidation by O2
1511 !
1512 A1C2H* + O2 => l-C6H4 + CO + HCO 2.10E+12 0.0 7470.0 ! = A1- + O2
1513 A1C2H- + O2 => l-C6H4 + CO + HCO 2.10E+12 0.0 7470.0 ! = A1- + O2
1514 A1C2H3* + O2 => l-C6H6 + CO + HCO 2.10E+12 0.0 7470.0 ! = A1- + O2
1515 n-A1C2H2 + O2 => A1- + CO + CH2O 1.00E+11 0.0 0.0 ! Estimated
1516 A2-1 + O2 => A1C2H + HCO + CO 2.10E+12 0.0 7470.0 ! = A1- + O2
1517 A2-2 + O2 => A1C2H + HCO + CO 2.10E+12 0.0 7470.0 ! = A1- + O2
1518 A2C2HA* + O2 => A2-1 + CO + CO 2.10E+12 0.0 7470.0 ! = A1- + O2
1519 A2C2HB* + O2 => A2-2 + CO + CO 2.10E+12 0.0 7470.0 ! = A1- + O2
1520 A3-4 + O2 => A2C2HB + HCO + CO 2.10E+12 0.0 7470.0 ! = A1- + O2
1521 A3-1 + O2 => A2C2HA + HCO + CO 2.10E+12 0.0 7470.0 ! = A1- + O2
1522 A4- + O2 => A3-4 + CO + CO 2.10E+12 0.0 7470.0 ! = A1- + O2
1523 ! soot formation
1524 A4=16C(S)+5H2 2.00E+10 0.0 0.0 ! TDK
1525 END