A two transition state model for the methyl oxidation reaction, CH3 + O2 ? CH3O2, is presented. The unusual pressure dependence (see figure) is explained. We present ab initio based potential energy surfaces for CH3..Ar, CH3..He, O2..Ar, O2..He and CH3..O2 species. Direct (using analytical PES) variable reaction coordinate transition state theory is applied and a formal expression for the effective rate constant including the contribution from the RC-mechanism in addition to the usual energy transfer (ET) mechanism will be presented.

Kinetics of methyl radical oxidation at high pressures

245th National Meeting (2013)

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