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dc.contributor.advisorDewar, Michael James Steuart
dc.creatorHealy, Eamonn Francis
dc.date.accessioned2018-07-20T15:30:52Z
dc.date.available2018-07-20T15:30:52Z
dc.date.issued1984
dc.identifierdoi:10.15781/T2J09WN54
dc.identifier.urihttp://hdl.handle.net/2152/65709
dc.description.abstractAfter an examination of the MNDO method and the approximations used therein, the parameters needed for the construction of the Hamiltonian and the parametric method used to derive them are introduced. The results of the successful parametrization of two elements, bromine and iodine, follow together with analysis and discussion. The MNDO method is then applied to three problems of chemical and theoretical interest, namely the bonding in borane clusters, the mechanism of the Claisen rearrangement, and a comparison of nucleophilic displacement reactions at carbon and silicon centers. In all cases the results necessitated a re-examination of the current prevailing views in these fields.en_US
dc.format.mediumelectronicen_US
dc.language.isoengen_US
dc.relation.ispartofUT Electronic Theses and Dissertationsen_US
dc.rightsCopyright © is held by the author. Presentation of this material on the Libraries' web site by University Libraries, The University of Texas at Austin was made possible under a limited license grant from the author who has retained all copyrights in the works.en_US
dc.subject.lcshChemistry--Methodology
dc.subject.lcshChemistry, Physical and theoretical
dc.subject.lcshOverlap integral
dc.titleAspects of the MNDO semiempirical methoden_US
dc.typeThesisen_US
dc.description.departmentChemistryen_US
dc.type.genreThesisen_US
thesis.degree.departmentChemistryen_US
thesis.degree.disciplineChemistryen_US
thesis.degree.grantorUniversity of Texas at Austinen_US
thesis.degree.levelDoctoralen_US
thesis.degree.nameDoctor of Philosophyen_US
dc.rights.restrictionOpenen_US


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