Full-dimensional quantum mechanical calculation of the rate constant for the H2+OH → H2O+H reaction

Uwe Manthe*, Tamar Seideman, William H. Miller

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

186 Scopus citations

Abstract

The cumulative reaction probability (CRP) (the Boltzmann average of which is the thermal rate constant) has been calculated for the reaction H 2+OH↔H2O+H in its full (six) dimensionality for total angular momentum J=0. The calculation, which should be the (numerically) exact result for the assumed potential energy surface, was carried out by a direct procedure that avoids having to solve the complete state-to-state reactive scattering problem. Higher angular momenta (J>0) were taken into account approximately to obtain the thermal rate constant k(T) over the range 300 < T < 700 K; the result is significantly larger than the experimental values (a factor of ∼4 at 300 K), indicating that a more accurate potential energy surface is needed in order to provide a quantitative description of this reaction.

Original languageEnglish (US)
Pages (from-to)10078-10081
Number of pages4
JournalThe Journal of Chemical Physics
Volume99
Issue number12
DOIs
StatePublished - 1993

ASJC Scopus subject areas

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

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