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Author(s):   Jasper, A.W.; Klippenstein, S.J.; Harding, L.B.; Ruscic, B.
Title:   Kinetics of the reaction of methyl radical with hydroxyl radical and methanol decomposition
Journal:   J. Phys. Chem. A
Volume:   111
Page(s):   3932 - 3950
Year:   2007
Reference type:   Journal article
Squib:   2007JAS/KLI3932-3950

Reaction:   ·CH3 + ·OHCH3 +
Reaction order:   1
Temperature:   300 - 3000 K
Rate expression:   1.76 [s-1] (T/298 K)18.59 e114 [J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is high pressure limit
Comments:   Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using variational transition state theory and master equation modeling. The high-pressure limit rate constant is given as that for a first-order reaction because the bimolecular rate constant of this channel decreases with pressure (it is inversely proportional to the bath gas conventration).

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [s-1]
300 2.09E0
400 4.34E2
500 2.73E4
600 8.05E5
700 1.41E7
800 1.68E8
900 1.50E9
1000 1.06E10
1100 6.24E10
1200 3.14E11
1300 1.39E12
1400 5.51E12
1500 1.98E13
1600 6.59E13
1700 2.03E14
1800 5.88E14
1900 1.60E15
2000 4.16E15
2100 1.03E16
2200 2.45E16
2300 5.59E16
2400 1.23E17
2500 2.63E17
2600 5.46E17
2700 1.10E18
2800 2.16E18
2900 4.15E18
3000 7.80E18