Combination and disproportionation reactions of alkyl radicals: An ab initio kinetics study for CH 3 + C 2 H 5

R. S. Zhu*, Z. F. Xu, Ming-Chang Lin

*Corresponding author for this work

Research output: Contribution to journalConference articlepeer-review

1 Scopus citations

Abstract

The kinetically competitive combination and disproportionation of alkyl radicals are important to the global chemistry of hydrocarbon decomposition and combustion processes. Complete potential energy surface for the reaction of CH 3 -C 2 H 5 was calculated at the G2M (CC2)//B3LYP/6-311+G(3df, 2p) level. Rate constant calculations show that formation of C 3 H 8 is dominant at 200-3000 K. Predicted rates reasonably agreed with experimental data.

Original languageEnglish
JournalACS Division of Fuel Chemistry, Preprints
Volume49
Issue number1
StatePublished - 1 Mar 2004

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