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

    Fingerprint

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this