Quantum dynamics of a planar model for the complex forming OH+CO→H+CO2 reaction

Evelyn M. Goldfield*, Stephen K. Gray, George C Schatz

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

99 Scopus citations


The quantum dynamics of three and four degrees-of-freedom planar models of the OH+CO→H+CO2 reaction are discussed. These computationally intensive calculations, which are carried out on a scalable parallel computer, illustrate the role of HOCO reaction intermediates or scattering resonances. The results are contrasted with previous two and three degrees-of-freedom quantum results, as well as with two, three, four, and six degrees-of-freedom quasiclassical trajectory calculations. While our quantum calculations are restricted to total angular momentum J=0, it is possible to estimate the thermal rate constant using a J-shifting approximation, and to make comparison with experiment and previous full-dimensional classical trajectory results.

Original languageEnglish (US)
Pages (from-to)8807-8817
Number of pages11
JournalThe Journal of Chemical Physics
Issue number22
StatePublished - Jan 1 1995

ASJC Scopus subject areas

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


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