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https://hdl.handle.net/2142/77315
Description
Title
Computational Studies in Chemical Quantum Physics
Author(s)
Cline, Raymond Eugene, Jr.
Issue Date
1987
Doctoral Committee Chair(s)
Wolynes, Peter G.
Department of Study
Chemical Engineering
Discipline
Chemical Engineering
Degree Granting Institution
University of Illinois at Urbana-Champaign
Degree Name
Ph.D.
Degree Level
Dissertation
Keyword(s)
Chemistry, Physical
Language
eng
Abstract
Two stochastic dynamic models are used to study several aspects of curve crossing phenomena in dissipative systems. A surface hopping model is used to test the qualitative predictions of earlier theories. The simulation results agree well with the qualitative picture. Results are obtained for an alternate semiclassical model based on a vector spin representation which is derived via a variational principle. The vector model shows some differences in behavior as compared to the hopping model. In certain regimes the vector model shows chaotic behavior.
A numerical path integral technique based upon a quasiclassical Langevin equation is presented for the calculation of quantum mechanical properties of a system coupled to a dissipative bath. Fully quantum mechanical results are obtained by decorating quasiclassical paths with quantum fluctuations. The use of Diophantine integration has been compared to Monte Carlo sampling of the fluctuation variables. Results are presented for several model systems.
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