Quasiclassical trajectory studies of H(D)+HF(DF) collisions at 2 eV

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This paper presents a quasiclassical trajectory study of nonreactive and reactive (F transfer) collisions involving H+HF, D+HF, H+DF, and D+DF, with emphasis on comparisons of product vibration/rotation distributions with those in an accompanying paper by Lindner, Lundberg, Lovejoy, and Leone. We find that the nonreactive rotational distributions for each isotope and each vibrational state are composed of a large peak at low J plus a long tail that extends to high J. These results are in general agreement with experiment. The low J peak arises from direct collisions of H with the F atom in HF, while the high J tail is due partly to failed reactive (F-exchange) collisions, and partly to collisions of H with the H atom in HF. The calculated reactive rotational distributions are controlled by the kinematic propensities expected for a heavy-light-heavy mass combination and a nearly isotropic potential. This result does not appear to match experiment, although limitations in the data preclude a detailed comparison.

Original languageEnglish
Pages (from-to)2277-2285
Number of pages9
JournalJournal of Chemical Physics
Issue number6
Publication statusPublished - Feb 8 1997

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

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