{"id":{"repo_id":"vt","oai_identifier":"oai:vtechworks.lib.vt.edu:10919/70563"},"canonical_url":"https://search.dev.ndltd.org/etd/vt/oai:vtechworks.lib.vt.edu:10919/70563","repository":{"repo_id":"vt","name":"Virginia Tech","base_url":"https://vtechworks.lib.vt.edu/oai/request"},"display":{"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","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.","abstract_html":"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.","abstract_has_math":false,"creators":["Levinson, Keith Allen"],"institution":"Virginia Polytechnic Institute and State University","degree_name":"Master of Science","degree_level":"masters","degree_discipline":"Chemistry","degree_department":"Chemistry","school":null,"contributors":[],"advisors":[],"committee_chairs":[],"committee_members":[],"year":1974,"date_issued":"1974","date_published":"1974","updated_at":"2026-07-22T22:20:02Z","subjects":[],"languages":["en"],"rights":["In Copyright"],"rights_urls":["http://rightsstatements.org/vocab/InC/1.0/"],"identifier_entries":[]},"links":{"outbound_url":"http://hdl.handle.net/10919/70563","outbound_label":"Handle","outbound_source":"dc:identifier.uri"},"metadata_groups":[{"id":"people","label":"People","entries":[{"key":"dc:contributor.department","label":"Department","values":["Chemistry"]},{"key":"dc:creator","label":"Author","values":["Levinson, Keith Allen"]}]},{"id":"academic_context","label":"Academic Context","entries":[{"key":"dc:date.accessioned","label":"Dc Date Accessioned","values":["2016-04-21T15:35:24Z"]},{"key":"dc:date.available","label":"Dc Date Available","values":["2016-04-21T15:35:24Z"]},{"key":"dc:date.issued","label":"Date","values":["1974"]},{"key":"dc:publisher","label":"Institution","values":["Virginia Polytechnic Institute and State University"]},{"key":"dc:type","label":"Dc Type","values":["Thesis"]},{"key":"dc:type.dcmitype","label":"Dc Type Dcmitype","values":["Text"]},{"key":"thesis:degree_discipline","label":"Discipline","values":["Chemistry"]},{"key":"thesis:degree_level","label":"Degree Level","values":["masters"]},{"key":"thesis:degree_name","label":"Degree Name","values":["Master of Science"]},{"key":"thesis:institution_name","label":"Thesis Institution Name","values":["Virginia Polytechnic Institute and State University"]}]},{"id":"language_rights","label":"Language and Rights","entries":[{"key":"dc:language.iso","label":"Language (ISO)","values":["en"]},{"key":"dc:rights","label":"Dc Rights","values":["In Copyright"]},{"key":"dc:rights.uri","label":"Rights URI","values":["http://rightsstatements.org/vocab/InC/1.0/"]}]},{"id":"identifiers","label":"Identifiers","entries":[{"key":"dc:identifier.uri","label":"Identifier URI","values":["http://hdl.handle.net/10919/70563"]}]},{"id":"additional","label":"Additional Metadata","entries":[{"key":"dc:description.abstract","label":"Abstract","values":["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."]},{"key":"dc:description.degree","label":"Dc Description Degree","values":["Master of Science"]},{"key":"dc:format.mimetype","label":"Dc Format Mimetype","values":["application/pdf"]},{"key":"dc:title","label":"Title","values":["A study of the use of a steepest descent technique in the solution of the Hartree-Fock equations and its application to selected systems"]}]}],"canonical_facts":{"dc:contributor.department":["Chemistry"],"dc:creator":["Levinson, Keith Allen"],"dc:date.accessioned":["2016-04-21T15:35:24Z"],"dc:date.available":["2016-04-21T15:35:24Z"],"dc:date.issued":["1974"],"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."],"dc:description.degree":["Master of Science"],"dc:format.mimetype":["application/pdf"],"dc:identifier.uri":["http://hdl.handle.net/10919/70563"],"dc:language.iso":["en"],"dc:publisher":["Virginia Polytechnic Institute and State University"],"dc:rights":["In Copyright"],"dc:rights.uri":["http://rightsstatements.org/vocab/InC/1.0/"],"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"],"dc:type":["Thesis"],"dc:type.dcmitype":["Text"],"thesis:degree_discipline":["Chemistry"],"thesis:degree_level":["masters"],"thesis:degree_name":["Master of Science"],"thesis:institution_name":["Virginia Polytechnic Institute and State University"]},"updated_at":"2026-07-22T22:20:02Z"}