Bonding properties of coordinated polyhedra in molecules and crystals

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dc.contributor.authorHill, Frances Cullen
dc.contributor.committeechairGibbs, Gerald V.en
dc.contributor.committeememberBoisen, Monte B. Jr.en
dc.contributor.committeememberBloss, F. Donalden
dc.contributor.committeememberHochella, Michael F. Jr.en
dc.contributor.committeememberSchug, John C.en
dc.contributor.departmentGeological Sciencesen
dc.date.accessioned2014-03-14T21:20:18Zen
dc.date.adate2006-10-04en
dc.date.available2014-03-14T21:20:18Zen
dc.date.issued1995-12-05en
dc.date.rdate2006-10-04en
dc.date.sdate2006-10-04en
dc.description.abstractForce constants and electron density distributions in coordination polyhedra in molecules and crystals are modeled using Hartree-Fock molecular orbital methods. Model bond-stretching force constants calculated for coordination polyhedra in a series of nitride, oxide and sulfide molecules are ~ 10-20% larger than obtained with spectroscopic methods. Well-developed correlations obtain between the force constants and minimum energy bond lengths, effective nuclear charges and polyhedral compressibilities of molecules and crystals. Model electron density distributions calculated for a large number of molecules with MOn (n = 1, 2,3,4 or 6) coordination polyhedra show that the MO bonds of a given type vary in a regular way with the value of the electron density at bond critical points, bonded radii and the curvatures of the electron density. The bonded interactions in the polyhedra are examined in terms of criteria set forth by Bader and Essen (1984) and Cremer and Kraka (1984).en
dc.description.degreePh. D.en
dc.format.extentx, 98 leavesen
dc.format.mediumBTDen
dc.format.mimetypeapplication/pdfen
dc.identifier.otheretd-10042006-143903en
dc.identifier.sourceurlhttp://scholar.lib.vt.edu/theses/available/etd-10042006-143903/en
dc.identifier.urihttp://hdl.handle.net/10919/39612en
dc.language.isoenen
dc.publisherVirginia Techen
dc.relation.haspartLD5655.V856_1995.H554.pdfen
dc.relation.isformatofOCLC# 34648523en
dc.rightsIn Copyrighten
dc.rights.urihttp://rightsstatements.org/vocab/InC/1.0/en
dc.subjectForce constantsen
dc.subjectcompressibilitiesen
dc.subjectelectron density distributionsen
dc.subject.lccLD5655.V856 1995.H554en
dc.titleBonding properties of coordinated polyhedra in molecules and crystalsen
dc.typeDissertationen
dc.type.dcmitypeTexten
thesis.degree.disciplineGeological Sciencesen
thesis.degree.grantorVirginia Polytechnic Institute and State Universityen
thesis.degree.leveldoctoralen
thesis.degree.namePh. D.en

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