A study of the use of a steepest descent technique in the solution of the Hartree-Fock equations and its application to selected systems

McWeeny has developed a method which utilizes the steepest descent technique in solving the Hartree-Fock equations. The mathematical development is presented and discussed. The method achieves convergence for several otherwise recalcitrant systems. The following systems are investigated and discussed: 1. the π-electron systems of p-benzoquinone and calicene, 2. the all-valence-electron systems of the calicene dianion, nitrobenzene and m-chloronitrobenzene, 3. the first complete SCFMO binding energy curves for the Cl₂-benzene charge-transfer complex, including several configurations, 4. studies of selectivity for the protonation of (addition of Bronsted acids to) propylene, and the chlorination of nitrobenzene and m-chloronitrobenzene (These studies proved to be far more complex than initially foreseen, and firm conclusions were not obtained.). Recommendations for further investigation of these systems are also given.

Name thesis:degree_name

Master of Science

Level thesis:degree_level

masters

Discipline thesis:degree_discipline

Chemistry

Department dc:contributor.department

Chemistry

Grantor dc:publisher

Virginia Polytechnic Institute and State University

Year dc:date.issued

1974

Author dc:creator

• Levinson, Keith Allen

Statement dc:rights

• In Copyright

Licence dc:rights.uri

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

Language dc:language.iso

en

Handle dc:identifier.uri

http://hdl.handle.net/10919/70563

OAI identifier oai:identifier

oai:vtechworks.lib.vt.edu:10919/70563