In the work described in this thesis, the Feynman-Dyson perturbation theory, developed from quantum field theory, was employed in semiempirical calculations on trans - polyacetylene. A variety of soliton-like excited states of the molecule were studied by the PPP-UHF-RPA method. The results of this study provide useful information on the nature of these states, which are thought to account for the unique electrical conduction properties of trans - polyacetylene and similar conducting polymers.
Feynman-Dyson perturbation theory was also used to extend Hartree-Fock theory by the inclusion of time-independent second-order self-energy insertions. The results of calculations on polyenes show that consideration of this approach is warranted, as the contribution of the second- order terms is significant.
The computer program, written during the course of the research reported here, is discussed as well. / Ph. D.
| Identifer | oai:union.ndltd.org:VTETD/oai:vtechworks.lib.vt.edu:10919/76488 |
| Date | January 1986 |
| Creators | Reid, Richard D. |
| Contributors | Chemistry, Schug, John C., Viers, James W., Sanzone, George, Bell, Harold M., Hanson, Brian E. |
| Publisher | Virginia Polytechnic Institute and State University |
| Source Sets | Virginia Tech Theses and Dissertation |
| Language | en_US |
| Detected Language | English |
| Type | Dissertation, Text |
| Format | vii, 125 leaves, application/pdf, application/pdf |
| Rights | In Copyright, http://rightsstatements.org/vocab/InC/1.0/ |
| Relation | OCLC# 16506432 |
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