Unimolecular Isomerization/Decomposition of Cyclopentadienyl and Related Bimolecular Reverse Process: Ab Initio MO/Statistical Theory Study

L. V. Moskaleva, Ming-Chang Lin*

*Corresponding author for this work

Research output: Contribution to journalArticle

62 Scopus citations

Abstract

The cyclopentadienyl radical decomposition has been studied in detail by high-level correlation MO methods combined with multichannel RRKM rate constant calculations. The product channels of the reaction were examined by calculating their pressure-dependent branching rate constants. The overall reaction rate has been shown to be controlled by the first transition state corresponding to 1,2-hydrogen atom migration. Also, the reverse bimolecular reactions (C3H3 + C2H2 → products) have been included in the study. We provide a summary of pressure dependent rate constant expressions for the 1000-3000 K temperature range that may be useful for kinetic modeling of relevant combustion systems.

Original languageEnglish
Pages (from-to)415-425
Number of pages11
JournalJournal of Computational Chemistry
Volume21
Issue number6
DOIs
StatePublished - 30 Apr 2000

Keywords

  • Ab initio
  • MO
  • RRKM calculations

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