CH3 + O2 -> O + CH3O

SOURCE:

Yu, C.-L., Wang, C., and Frenklach, M. (1995) J. Phys. Chem. 99, 14377.

COMMENTS:

The initial rate coefficient for GRI-Mech 1.1, 1.2, and 2.11 was a consensus expression based upon results reported by

Saito, K., Ito, R., Kakumoto, T., and Imamura, A. (1986) J. Phys. Chem. 90, 1422.

Klatt, M., Rohrig, M., and Wagner, H.Gg. (1991) Ber. Bunsenges. Phys. Chem. 95, 1163.

Hsu, D.S.Y., Shaub, W.M., Creamer, T., Gutman, D., and Lin, M.C. (1983) Ber. Bunsenges. Phys. Chem. 87, 909.

Yu, C.-L., Wang, C., and Frenklach, M. (1995) J. Phys. Chem. 99, 14377.

The rate coefficient then served as an optimization variable in GRI-Mech 1.1, 1.2, and 2.1 releases. As a result of the 1.2 optimization round, the preexponential factor was lowered by 11% from the initially assigned expression, and remained the same after the 2.1 optimization round.

The significantly lower rate coefficient expression from Yu et al. (1995) was used for the starting mechanism of GRI-Mech 3.0, and served as an optimization variable. It was multiplied by a factor of 1.24 as a results of the optimization.

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    Temp      delta-S     delta-H      kf          kr         Keq
     (K)    (cal/mol K)  (kcal/mol) ----(mol,cm3,s)-----
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     300        -2.3        28.3    2.22E-09    3.13E+12    7.11E-22
     500        -3.0        28.1    1.69E+00    1.44E+13    1.18E-13
    1000        -2.8        28.3    7.77E+06    4.76E+13    1.63E-07
    1500        -2.2        29.0    1.29E+09    6.55E+13    1.97E-05
    2000        -1.8        29.7    1.66E+10    7.23E+13    2.30E-04
    2500        -1.4        30.6    7.71E+10    7.34E+13    1.05E-03
    3000        -1.1        31.3    2.14E+11    7.24E+13    2.96E-03
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