An analytical representation of the lowest potential energy surface for the reaction O(3P)+HCl(X 1Σ+) → OH(X 2Π)+Cl(2P)

H. Koizumi*, George C. Schatz, Mark S. Gordon

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

75 Scopus citations

Abstract

We present a new analytical representation of the lowest 3A″ energy surface for the reaction O(3P) + HCl(X 1Σ+) →OH(X 2Π) + Cl( 2P). This surface is derived by fitting ab initio calculations, and adjustments are made to the barrier height so that rate constants derived from accurate quantum scattering calculations match the room temperature thermal rate constants. Contributions to thermal and state resolved rate constants arising from reaction on the lowest 3A′ surface are also considered. Comparisons of thermal and state resolved rate constants with experiment are good except at high temperature where the 3A′ contributions are significant.

Original languageEnglish (US)
Pages (from-to)6421-6428
Number of pages8
JournalThe Journal of Chemical Physics
Volume95
Issue number9
DOIs
StatePublished - 1991

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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