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

Research output: Contribution to journalArticle

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

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cross sections
contraction
Scattering
matrices
approximation
scattering

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Condensed Matter Physics
  • Atomic and Molecular Physics, and Optics
  • Surfaces and Interfaces

Cite this

Variational calculation of integral cross sections for the reaction F+H2→HF+H. / Zhang, John.

In: Chemical Physics Letters, Vol. 181, No. 1, 14.06.1991, p. 63-67.

Research output: Contribution to journalArticle

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