Computational Studies in Chemical Quantum Physics

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.

Name thesis:degree_name

Ph.D.

Level thesis:degree_level

Dissertation

Discipline thesis:degree_discipline

Chemical Engineering

Grantor

University of Illinois at Urbana-Champaign

Year dc:date

2015

Author dc:creator

• Cline, Raymond Eugene, Jr.

Contributors dc:contributor

• Wolynes, Peter G.

• Chemistry, Physical

Language dc:language

eng

Identifier

(UMI)AAI8803004

OAI identifier oai:identifier

oai:www.ideals.illinois.edu:2142/77315