Channel | Reaction | Reaction Number |
---|---|---|
0 | CHOH + H2 (+M) <= CH3OH (+M) | omitted |
1 | CH2(S) + H2O (+M) = CH3OH (+M) | |
2 | OH + CH3 (+M) = CH3OH (+M) | 95 |
3 | H + CH2OH (+M) = CH3OH (+M) | 59 |
4 | H + CH3O (+M) = CH3OH (+M) | 63 |
Transition state 0 CHOH + H2
delta-E(0 K) = 0.0 kcal/mol; delta-H(0 K) = -86.96 kcal/mol
Adiabatic I+ = 24.45 amu-A^2 , sigma = 1
v = 3720, 2880, 2090, 1410, 1350, 1210, 1160, 1010, 840, 560, 460 cm^(-1)
Active 1-D rotor I = 4.11 amu-A^2; sigma = 1
Transition state 1 CH2(S) + H2O
delta-E(0 K) = 0.0 kcal/mol; delta-H(0 K) = -90.76 kcal/mol
Adiabatic I+ = 122amu-A^2 at 1000K, 141 at 400K, 103.5 at 2000K; sigma
= 1
(These values relative to the molecule are used for the Waage-Rabinovitch
factor.)
v = 3760, 3660, 3070, 3020, 1600, 1400 cm^(-1)
Active 1-D rotors I = 1.46, 0.354 amu-A^2; sigma = 2,2
2-D hindered rotors I = 0.829, 0.649 amu-A^2 (90%) at 1000K; 0.994, 0.811
at 400K (80%); 0.586, 0.459 at 2000K (95%); sigma = 1,1
Transition state 2 OH + CH3
delta-E(0 K) = 0.0 kcal/mol; delta-H(0 K) = -90.48 kcal/mol
Adiabatic I+ = 122 amu-A^2 at 1000K, 141 at 400K, 103.5 at 2000K; ssigma
= 1
v = 3570, 3180, 3180, 3000, 1380, 1380, 580 cm^(-1)
Active 1-D rotor I = 4.11 amu-A^2, sigma = 1
2-D hindered rotors I = 0.79, 0.396 amu-A^2 (80%) at 1000K; 0.93, 0.67
at 400K (70%); 0.56, 0.28 at 2000K(90%); sigma = 1,1
Transition state 3 H + CH2OH
delta-E(0 K) = 0.0 kcal/mol; delta-H(0 K) = -94.84 kcal/mol
Adiabatic I+ = 18.8 amu-A^2, sigma = 1
v = 3640, 3000, 3000, 1460, 1330, 1180, 1050, 950, 290 cm^(-1)
Active 1-D rotor I = 4.11 amu-A^2, sigma = 1
2-D hindered rotor I = 1.12 amu-A^2 (94%), sigma = 1
Transition state 4 H + CH3O
delta-E(0 K) = 0.0 kcal/mol; delta-H(0 K) = -102.49 kcal/mol
Adiabatic I+ = 18.8 amu-A^2, sigma = 1
v = 3320, 3320, 3220, 1660, 1600, 1580, 1160, 1060, 720 cm^(-1)
Active 1-D rotor I = 4.11 amu-A^2, sigma = 1
2-D hindered rotor I = 1.12 amu-A^2 (94%), sigma = 1
Reference | cm3/mol s |
---|---|
GRI-Mech | 2.4?E8 |
Cribb et al. (1984) | 5.4E8 |
Spindler et al. (1982) | 1.0E9 |
Hidaka et al. (1989) | 3.2E8 |
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