Computational study of the kinetics and mechanisms for the reaction of H atoms with c-C5H6

L. V. Moskaleva, Ming-Chang Lin

Research output: Contribution to journalConference articlepeer-review

11 Scopus citations

Abstract

The H + c-C5H6 reaction has been studied at the modified Gaussian-2 level of theory. Statistical theory calculations have been performed using a theoretical potential energy surface and molecular parameters. It has been shown that the reaction can occur by both the abstraction and the addition mechanisms. Theoretical rate constants have been calculated for the low-lying product channels and relative contributions of the addition and abstraction channels have been assessed. The previously neglected role of open-chain intermediates in the evaluation of the reaction kinetics has been suggested and the corresponding rate constants have been recommended for inclusion in the modeling of the H + c-C5H6 reaction.

Original languageEnglish
Pages (from-to)1319-1327
Number of pages9
JournalProceedings of the Combustion Institute
Volume29
Issue number1
DOIs
StatePublished - 1 Jan 2002
Event30th International Symposium on Combustion - Chicago, IL, United States
Duration: 25 Jul 200430 Jul 2004

Fingerprint Dive into the research topics of 'Computational study of the kinetics and mechanisms for the reaction of H atoms with c-C<sub>5</sub>H<sub>6</sub>'. Together they form a unique fingerprint.

Cite this