Quantum mechanical calculations of the rate constant for the H 2+OH→H+H2O reaction: Full-dimensional results and comparison to reduced dimensionality models

Uwe Manthe*, Tamar Seideman, William H. Miller

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

153 Scopus citations

Abstract

The cumulative reaction probability is calculated for the H 2+OH→H+H2O reaction in its full (six) dimensionality for total angular momentum J=0. The calculation, which should give the (numerically) exact result for the assumed potential energy surface, yields the cumulative reaction probability directly, without 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°. The result deviates significantly from the experimental rate constant, suggesting that the potential energy surface needs to be improved. A systematic series of reduced dimensionality calculations is carried out in order to characterize the behavior and reliability of these more approximate treatments; a comparison of the full dimensional results with previous reduced dimensionality calculations is also made.

Original languageEnglish (US)
Pages (from-to)4759-4768
Number of pages10
JournalThe Journal of Chemical Physics
Volume101
Issue number6
DOIs
StatePublished - 1994

ASJC Scopus subject areas

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

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