Converged three-dimensional quantum mechanical reaction probabilities for the F+H2 reaction on a potential energy surface with realistic entrance and exit channels and comparisons to results for three other surfaces

Gillian C. Lynch, Philippe Halvick, Meishan Zhao, Donald G. Truhlar, Chin Hui Yu, Donald J. Kouri, David W. Schwenke

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Abstract

Accurate three-dimensional quantum mechanical reaction probabilities are presented for the reaction F + H2 → HF + H on the new global potential energy surface 5SEC for total angular momentum J = 0 over a range of translational energies from 0.15 to 4.6 kcal/mol. We find that the υ′ = 3 HF vibrational product state has a threshold as low as for υ′ = 2. We also find considerable structure in the reaction probability and cumulative reaction probability curves which may be indicative of resonance structures. We compare these results to those for another potential energy surface 5SEC-W, which differs from surface 5SEC in the magnitude of the van der Waals well in the entrance channel, and to those for two previous potential energy surfaces.

Original languageEnglish (US)
Pages (from-to)7150-7158
Number of pages9
JournalThe Journal of Chemical Physics
Volume94
Issue number11
DOIs
StatePublished - Jan 1 1991

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ASJC Scopus subject areas

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

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