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Title:Computational Studies in Chemical Quantum Physics
Author(s):Cline, Raymond Eugene, Jr.
Doctoral Committee Chair(s):Wolynes, Peter G.
Department / Program:Chemical Engineering
Discipline:Chemical Engineering
Degree Granting Institution:University of Illinois at Urbana-Champaign
Degree:Ph.D.
Genre:Dissertation
Subject(s):Chemistry, Physical
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.
Issue Date:1987
Type:Text
Language:English
Description:124 p.
Thesis (Ph.D.)--University of Illinois at Urbana-Champaign, 1987.
URI:http://hdl.handle.net/2142/77315
Other Identifier(s):(UMI)AAI8803004
Date Available in IDEALS:2015-05-13
Date Deposited:1987


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