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

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Abstract

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
Volume106
Issue number6
Publication statusPublished - Feb 8 1997

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deuterium fluorides
Trajectories
trajectories
Atoms
collisions
Isotopes
Kinematics
Experiments
vibrational states
atoms
kinematics
isotopes
vibration
products

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Quasiclassical trajectory studies of H(D)+HF(DF) collisions at 2 eV. / Schatz, George C.

In: Journal of Chemical Physics, Vol. 106, No. 6, 08.02.1997, p. 2277-2285.

Research output: Contribution to journalArticle

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