A study of the use of a steepest descent technique in the solution of the Hartree-Fock equations and its application to selected systems
| dc.contributor.author | Levinson, Keith Allen | en |
| dc.contributor.department | Chemistry | en |
| dc.date.accessioned | 2016-04-21T15:35:24Z | en |
| dc.date.available | 2016-04-21T15:35:24Z | en |
| dc.date.issued | 1974 | en |
| dc.description.abstract | 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. | en |
| dc.description.degree | Master of Science | en |
| dc.format.extent | ii, 92 leaves | en |
| dc.format.mimetype | application/pdf | en |
| dc.identifier.uri | http://hdl.handle.net/10919/70563 | en |
| dc.language.iso | en | en |
| dc.publisher | Virginia Polytechnic Institute and State University | en |
| dc.relation.isformatof | OCLC# 33352554 | en |
| dc.rights | In Copyright | en |
| dc.rights.uri | http://rightsstatements.org/vocab/InC/1.0/ | en |
| dc.subject.lcc | LD5655.V855 1974.L47 | en |
| dc.title | A study of the use of a steepest descent technique in the solution of the Hartree-Fock equations and its application to selected systems | en |
| dc.type | Thesis | en |
| dc.type.dcmitype | Text | en |
| thesis.degree.discipline | Chemistry | en |
| thesis.degree.grantor | Virginia Polytechnic Institute and State University | en |
| thesis.degree.level | masters | en |
| thesis.degree.name | Master of Science | en |
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