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

R. Zhu, C. C. Hsu, Ming-Chang Lin*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

60 Scopus citations

Abstract

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.

Original languageEnglish
Pages (from-to)195-203
Number of pages9
JournalJournal of Chemical Physics
Volume115
Issue number1
DOIs
StatePublished - 1 Jul 2001

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