Variational calculation of integral cross sections for the reaction F+H2→HF+H

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Abstract

Accurate reactive scattering calculations of integral cross sections for the reaction F+H2 were carried out by utilizing the latest basis contraction techniques developed for the S matrix Kohn variational method. Convergence with respect to increasing the number of K states (Kmax) for high J calculations were tested. Calculations using Kmax2 gave accurate integral cross sections. Computed cross sections using variational CS approximation (KmaxO) were also shown and are correct semi-quantitatively.

Original languageEnglish (US)
Pages (from-to)63-67
Number of pages5
JournalChemical Physics Letters
Volume181
Issue number1
DOIs
StatePublished - Jun 14 1991

ASJC Scopus subject areas

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

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