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Classical and semiclassical aspects of chemical dynamics [electronic resource].

Published
Berkeley, Calif. : Lawrence Berkeley National Laboratory, 1982.
Oak Ridge, Tenn. : Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy.
Physical Description
Pages: 173 : digital, PDF file
Additional Creators
Lawrence Berkeley National Laboratory and United States. Department of Energy. Office of Scientific and Technical Information
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Summary
Tunneling in the unimolecular reactions H/sub 2/C/sub 2/ ..-->.. HC/sub 2/H, HNC ..-->.. HCN, and H/sub 2/CO ..-->.. H/sub 2/ + CO is studied with a classical Hamiltonian that allows the reaction coordinate and transverse vibrational modes to be considered directly. A combination of classical perturbation theory and the semiclassical WKB method allows tunneling probabilities to be obtained, and a statistical theory (RRKM) is used to construct rate constants for these reactions in the tunneling regime. In this fashion, it is found that tunneling may be important, particularly for low excitation energies. Nonadiabatic charge transfer in the reaction Na + I ..-->.. Na /sup +/ + I/sup -/ is treated with classical trajectories based on a classical Hamiltonian that is the analogue of a quantum matrix representation. The charge transfer cross section obtained is found to agree reasonably well with the exact quantum results. An approximate semiclassical formula, valid at high energies, is also obtained. The interaction of radiation and matter is treated from a classical viewpoint. The excitation of an HF molecule in a strong laser is described with classical trajectories. Quantum mechanical results are also obtained and compared to the classical results. Although the detailed structure of the pulse time averaged energy absorption cannot be reproduced classically, classical mechanics does predict the correct magnitude of energy absorption, as well as certain other qualitative features. The classical behavior of a nonrotating diatomic molecule in a strong laser field is considered further, by generating a period advance map that allows the solution over many periods of oscillation of the laser to be obtained with relative ease. Classical states are found to form beautiful spirals in phase space as time progresses. A simple pendulum model is found to describe the major qualitative features. (WHM)
Report Numbers
E 1.99:lbl-14718
lbl-14718
Subject(s)
Other Subject(s)
Note
Published through SciTech Connect.
08/01/1982.
"lbl-14718"
"DE83002024"
Gray, S.K.
Funding Information
AC03-76SF00098
View MARC record | catkey: 14397312