A more accurate potential energy surface and quantum mechanical cross section calculations for the F+ H2 reaction

Steven L. Mielke, Gillian C. Lynch, Donald G. Truhlar, David W. Schwenke

Research output: Contribution to journalArticle

77 Scopus citations

Abstract

A new potential energy surface (called 6SEC) obtained by iterative refinement of the previously published 5SEC surface is presented. The new surface was obtained using accurate three-dimensional quantum mechanical scattering calculations to test the effects of various modifications of the 5SEC surface. We also calculated well converged quantum mechanical vibrational branching ratios and differential cross sections for the 6SEC surface for four sets of initial conditions; these results show good agreement with experiment for low initial rotational quantum number; increasing the rotational quantum number diminishes the forward scattering, but not as much as has been inferred from experiment.

Original languageEnglish (US)
Pages (from-to)10-16
Number of pages7
JournalChemical Physics Letters
Volume213
Issue number1-2
DOIs
StatePublished - Oct 1 1993

ASJC Scopus subject areas

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

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