Ab initio study of the CH ₃ +O ₂ reaction: Kinetics, mechanism and product branching probabilities

Ab initio molecular orbital theory and variational transition state theory calculations were used to investigate the reaction of CH ₃ with molecular oxygen. A comparison of rate constants calculated for the association and product formation channels with experimental data was made. The predicted rate constants for three product channels of the reaction were found to be in agreement with experimental results.