Quantum wave packet and quasiclassical trajectory studies of OH+CO: Influence of the reactant channel well on thermal rate constants

Dmitry M. Medvedev, Stephen K. Gray, Evelyn M. Goldfield, Matthew J. Lakin, Diego Troya, George C. Schatz

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Abstract

The reaction dpynamics of OH+CO, based on quantum and classical mechanics, using a recently developed potential surface (LTSH), as well as a modified form of this surface developed for this study was discussed. Since the LTSH surface includes a realistic reactant channel well, the analysis have emphasized the influence of this well on the reaction dynamics and kinetics. It was found that the influence of this well was different, depending on whether the dynamics was classical or quantum in nature.

Original languageEnglish
Pages (from-to)1231-1238
Number of pages8
JournalJournal of Chemical Physics
Volume120
Issue number3
DOIs
Publication statusPublished - Jan 15 2004

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ASJC Scopus subject areas

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

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