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An analytical representation of the lowest potential energy surface for the reaction O(3 P)+HCl (X  1Σ+)→OH(X  2Π)+Cl(2 P)
Journal of Chemical Physics (1991)
  • H. Koizumi, Northwestern University
  • George C. Schatz, University of Chicago
  • Mark S. Gordon, Iowa State University
Abstract

We present a new analytical representation of the lowest 3 A‘ energy surface for the reaction O(3 P)+HCl(X  1Σ+)→OH(X  2Π)+Cl(2 P). This surface is derived by fitting a b i n i t i o calculations, and adjustments are made to the barrier height so that rate constants derived from accurate quantum scattering calculations match the room temperature thermal rate constants. Contributions to thermal and state resolved rate constants arising from reaction on the lowest 3 A’surface are also considered. Comparisons of thermal and state resolved rate constants with experiment are good except at high temperature where the 3 A’ contributions are significant.

Keywords
  • Reaction rate constants,
  • Surface reactions,
  • Potential energy surfaces,
  • Surface scattering,
  • Surface states
Disciplines
Publication Date
November, 1991
Publisher Statement
Copyright 1991 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
Citation Information
H. Koizumi, George C. Schatz and Mark S. Gordon. "An analytical representation of the lowest potential energy surface for the reaction O(3 P)+HCl (X  1Σ+)→OH(X  2Π)+Cl(2 P)" Journal of Chemical Physics Vol. 95 Iss. 9 (1991)
Available at: http://works.bepress.com/mark_gordon/111/