Quantum effects in the F+H2→HF+H reaction. Accurate 3D calculations with a realistic potential energy surface

J. D. Kress, Zlatko Bacic, G. A. Parker, R. T. Pack

Research output: Contribution to journalArticle

Abstract

We report accurate benchmark 3D coupled channel calculations for total angular momentum J=0 for the reaction F+H2→HF+H using a realistic potential energy surface. The adiabatic basis functions are generated using the discrete variable representation method. The resulting reaction probabilities show what appear to be strong quantum resonance features as well as rapid changes in final rotational state distributions.

Original languageEnglish (US)
Pages (from-to)484-490
Number of pages7
JournalChemical Physics Letters
Volume157
Issue number6
DOIs
StatePublished - May 26 1989

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ASJC Scopus subject areas

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

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