A theoretical study of the potential energy surface for the reaction OH+CO→H+CO2

Hua Gen Yu, James Muckerman, Trevor J. Sears

Research output: Contribution to journalArticle

127 Citations (Scopus)

Abstract

Stationary points on the OH+CO→H+CO2 potential energy surface are calculated using an extrapolated full coupled-cluster/complete basis set (FCC/CBS) method. The trans-HOCO intermediate is found to lie 30.10 kcal/mole below the OH+CO dissociation limit. For the forward reaction, the vibrationally adiabatic ground-state barrier height is predicted to be 1.03 kcal/mole. Finally, a many-body expansion potential energy surface for HOCO is obtained by fitting to the new ab initio results.

Original languageEnglish
Pages (from-to)547-554
Number of pages8
JournalChemical Physics Letters
Volume349
Issue number5-6
DOIs
Publication statusPublished - Dec 7 2001

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Potential energy surfaces
potential energy
Carbon Monoxide
Ground state
dissociation
expansion
ground state

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Atomic and Molecular Physics, and Optics

Cite this

A theoretical study of the potential energy surface for the reaction OH+CO→H+CO2 . / Yu, Hua Gen; Muckerman, James; Sears, Trevor J.

In: Chemical Physics Letters, Vol. 349, No. 5-6, 07.12.2001, p. 547-554.

Research output: Contribution to journalArticle

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