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dc.contributor.authorHorny, Lubos
dc.date.accessioned2014-03-03T21:17:22Z
dc.date.available2014-03-03T21:17:22Z
dc.date.issued2004-05
dc.identifier.otherhorny_lubos_200405_phd
dc.identifier.urihttp://purl.galileo.usg.edu/uga_etd/horny_lubos_200405_phd
dc.identifier.urihttp://hdl.handle.net/10724/21533
dc.description.abstractA number of DFT and coupled cluster methods has been employed to accurately predict the energy di erences of interest - electron a nities, and excitation energies of few molecular systems. Namely, the long carbon chains HCnH and their anions - possible carriers of di use interstellar bands; controversial chloro- uoride; and nickel carbonyl - often studied example of metal-carbonyl bonding. The problems associated with the proper description of negative ions are discussed. Exact algebraic equations of new coupled cluster approach for energy di erences are formulated.
dc.languageeng
dc.publisheruga
dc.rightspublic
dc.subjectElectron Affinity
dc.subjectDFT
dc.subjectCoupled-Cluster
dc.subjectFock space
dc.subjectIntruder state
dc.subjectMulti-reference
dc.titleQuantum chemical predictions of electron affinities towards a genuine multireference coupled cluster theory
dc.title.alternativeBrillouin-Wigner approach in Fock space
dc.typeThesis
dc.description.degreePhD
dc.description.departmentChemistry
dc.description.majorChemistry
dc.description.advisorHenry Schaefer
dc.description.committeeHenry Schaefer
dc.description.committeeNigel Adams
dc.description.committeeLucia Babcock
dc.description.committeeKutal
dc.description.committeeMeyer


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