Gray, Stephen K.
M.S. (Master of Science)
Department of Chemistry
Molecular dynamics; Hydrogen fluoride
The purpose of this work is to examine the use of the classical dynamical methods in the study of the photodissociation of the hydrogen fluoride dimer. A suitable potential energy surface is chosen for the hydrogen fluoride dimer system, and a Hamiltonian and several methods of choosing the initial conditions are explored. The predissociation lifetime results from the model are compared with experimental and other theoretical results. The product distribution for varying excitations is also examined. The implications of the energy transfer mechanism are discussed. The Quasiclassical and Wigner methods predict predissociation lifetimes much closer to experimentally observed values than those derived from colinear models; however, the rotational disstrabutions are limited to low values of J. The Rainbow calculation predicts a much broader rotational distribution with peaks at J vaules of two, four and eight. This result indicates a strong coupling between the translational and rotational modes.
Broocks, Bryan T., "Classical dynamical studies of hydrogen fluoride dimer photodissociation" (1990). Graduate Research Theses & Dissertations. 1810.
vi, 53 pages
Northern Illinois University
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