Feynman-Dyson perturbation theory applied to model linear polyenes

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.

Name thesis:degree_name

Ph. D.

Level thesis:degree_level

doctoral

Discipline thesis:degree_discipline

Chemistry

Department dc:contributor.department

Chemistry

Grantor dc:publisher

Virginia Polytechnic Institute and State University

Year dc:date.issued

1986

Author dc:creator

• Reid, Richard D.

Chair dc:contributor.committeechair

• Schug, John C.

Committee members dc:contributor.committeemember

• Viers, James W.
• Sanzone, George
• Bell, Harold M.
• Hanson, Brian E.

Statement dc:rights

• In Copyright

Licence dc:rights.uri

• http://rightsstatements.org/vocab/InC/1.0/

Language dc:language.iso

en_US

Handle dc:identifier.uri

http://hdl.handle.net/10919/76488

OAI identifier oai:identifier

oai:vtechworks.lib.vt.edu:10919/76488