Approximate Spin Extended Hartree-Fock theory
| dc.contributor.author | Lengsfield, Byron H. | en |
| dc.contributor.department | Chemistry | en |
| dc.date.accessioned | 2017-03-10T15:15:18Z | en |
| dc.date.available | 2017-03-10T15:15:18Z | en |
| dc.date.issued | 1978 | en |
| dc.description.abstract | An approximate spin-extended method is developed in which the Occupation Numbers of the Natural Orbitals of Charge are varied but the orbitals themselves are frozen. A number of techniques for obtaining appropriate Natural Orbitals of Charge are presented and these techniques are employed in semi-empirical and Ab-Initio studies. The molecules chosen for the Ab-Initio study, O₃, F₂ and C₂, are particularly interesting as Restricted Hartree-Fock (RHF) theory fails to provide an adequate description of these systems at their equilibrium geometries. The results of this work indicate that Approximate SpinExtended Hartree-Fock (ASEHF) theory provides a qualitatively acceptable description of bond dissociation, correctly predicts the symmetry of molecular states where RHF theory fails, and provides an efficient means for obtaining a significant amount of correlation energy in molecular calculations. Moreover, when the Generalized Valence Bond form of the ASEHF wavefunction is employed, a particularly useful description of the molecule is obtained. Specifically, the success or failure of the Woodward-Hoffman becomes transparent when the system is analyzed in terms of this wavefunction. | en |
| dc.description.degree | Ph. D. | en |
| dc.format.extent | v, 73 leaves | en |
| dc.format.mimetype | application/pdf | en |
| dc.identifier.uri | http://hdl.handle.net/10919/76103 | en |
| dc.language.iso | en | en |
| dc.publisher | Virginia Polytechnic Institute and State University | en |
| dc.relation.isformatof | OCLC# 33319165 | en |
| dc.rights | In Copyright | en |
| dc.rights.uri | http://rightsstatements.org/vocab/InC/1.0/ | en |
| dc.subject.lcc | LD5655.V856 1978.L456 | en |
| dc.title | Approximate Spin Extended Hartree-Fock theory | en |
| dc.type | Dissertation | en |
| dc.type.dcmitype | Text | en |
| thesis.degree.discipline | Chemistry | en |
| thesis.degree.grantor | Virginia Polytechnic Institute and State University | en |
| thesis.degree.level | doctoral | en |
| thesis.degree.name | Ph. D. | en |
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