Degree Type

Dissertation

Date of Award

1999

Degree Name

Doctor of Philosophy

Department

Chemistry

First Advisor

Mark S. Gordon

Abstract

Theoretical models to study spin-obit coupling with multi-configurational wavefunctions have been developed both methodologically and implemented into the widely distributed quantum chemistry package GAMESS. Various aspects of making the spin-orbit coupling studies more efficient and thus more available, such as extensive usage of symmetry and parallelisation have been studied. A theoretical development of one, two and partial two electron approaches to spin-orbit coupling is given and tested on a representative set of molecules. A new accurate method to study the vibrational structure of molecules, limited in the current formulation to diatomics, has been proposed. Two chemically interesting systems have been studied, the reaction path of titanium cation and ethane, and the vibrational structure of CO+ and O 2+.

DOI

https://doi.org/10.31274/rtd-180813-13927

Publisher

Digital Repository @ Iowa State University, http://lib.dr.iastate.edu/

Copyright Owner

Dmitri G. Fedorov

Language

en

Proquest ID

AAI9940199

File Format

application/pdf

File Size

147 pages

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