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

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

Research output: Contribution to journalArticle

97 Citations (Scopus)

Abstract

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
Pages (from-to)8807-8817
Number of pages11
JournalJournal of Chemical Physics
Volume102
Issue number22
Publication statusPublished - 1995

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degrees of freedom
Trajectories
trajectories
Reaction intermediates
parallel computers
reaction intermediates
Angular momentum
resonance scattering
Degrees of freedom (mechanics)
Rate constants
angular momentum
Scattering
estimates
approximation
Experiments
Hot Temperature

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Quantum dynamics of a planar model for the complex forming OH+CO→H+CO2 reaction. / Goldfield, Evelyn M.; Gray, Stephen K.; Schatz, George C.

In: Journal of Chemical Physics, Vol. 102, No. 22, 1995, p. 8807-8817.

Research output: Contribution to journalArticle

Goldfield, Evelyn M. ; Gray, Stephen K. ; Schatz, George C. / Quantum dynamics of a planar model for the complex forming OH+CO→H+CO2 reaction. In: Journal of Chemical Physics. 1995 ; Vol. 102, No. 22. pp. 8807-8817.
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