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A physical interpretation of the collinear reactive scattering resonances in the F+HD, H2, and D2 systems

Babamov, Vasil K. and Kuppermann, Aron (1982) A physical interpretation of the collinear reactive scattering resonances in the F+HD, H2, and D2 systems. Journal of Chemical Physics, 77 (4). pp. 1891-1903. ISSN 0021-9606. http://resolver.caltech.edu/CaltechAUTHORS:BABjcp82

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Abstract

A simple model is presented that explains the main characteristics of the low energy resonances found in accurate quantum mechanical scattering calculations of collinear reactive collisions of the type F+XY → FX+Y, where X and Y are H or D atoms. The wave function of the resonance complex can be approximately described by a product of a function of the F–XY distance and a vibrationally adiabatic function of the X–Y distance. The corresponding vibrational eigenvalues of the XY diatom as a function of the F–XY distance form an attractive, effective one-dimensional potential for the F–XY motion that supports a quasibound state. The resulting resonance is broadened by its interaction with the reagent and product scattering states. The resonance energies given by the model are in good agreement with those obtained by exact scattering calculations for the F+HD, H2, and D2 systems.


Item Type:Article
Additional Information:Copyright © 1982 American Institute of Physics. (Received 2 June 1981; accepted 24 August 1981) This work was supported in part by a grant from the National Science Foundation (No. CHE77-26515). The research reported made use of the Dreyfus-NSF Theoretical Chemistry Computer which was funded through grants from the Camille and Henry Dreyfus Foundation, the National Science Foundation (Grant No. CHE78-20235), and the Sloan Fund of the California Institute of Technology. We would like to thank Mr. Jack A. Kaye for help with the coupled-channel calculations, and Dr. E.F. Hayes for useful discussions. Arthur Amos Noyes Laboratory of Chemical Physics, Contribution No. 6441.
Subject Keywords:FLUORINE, HYDROGEN DEUTERIDE, SCATTERING, QUANTUM MECHANICS, COLLISIONS, CHEMICAL REACTIONS, RESONANCE, COMPLEXES, WAVE FUNCTIONS, VIBRATIONAL STATES, EIGENVALUES, POTENTIALS, BOUND STATE, MATHEMATICAL MODELS
Record Number:CaltechAUTHORS:BABjcp82
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:BABjcp82
Alternative URL:http://dx.doi.org/10.1063/1.444042
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:10598
Collection:CaltechAUTHORS
Deposited By: Archive Administrator
Deposited On:21 May 2008
Last Modified:26 Dec 2012 10:02

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