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dc.contributor.authorBera, Partha Pratim
dc.date.accessioned2014-03-04T02:30:35Z
dc.date.available2014-03-04T02:30:35Z
dc.date.issued2007-05
dc.identifier.otherbera_partha_p_200705_phd
dc.identifier.urihttp://purl.galileo.usg.edu/uga_etd/bera_partha_p_200705_phd
dc.identifier.urihttp://hdl.handle.net/10724/23788
dc.description.abstractAb initio quantum chemistry (AIQC) methods have been employed in order to investigate small environmentally active triatomic NO2 to large DNA base pairs in this thesis. The reliability of predicting structures, energetics and physical properties of molecular systems are discussed with an eye on the applicability of density functional theory and highly correlated methods. Structures and spectroscopic parameters are predicted for several excited electronic states of NO2. An unbiased stochastic method to search for minima on the potential energy surfaces of molecules or clusters is developed and applied to variety of molecules. Biologically important topic of DNA damage by radiation is also addressed by predicting the gas phase radicals and ions and their molecular properties.
dc.languageeng
dc.publisheruga
dc.rightspublic
dc.subjectab initio
dc.subjectquantum chemistry
dc.subjectDFT
dc.subjectsmall molecule
dc.subjectNO2
dc.subjectelectronic structure
dc.subjectelectronic states
dc.subjectquartet
dc.subjectatomic cluster
dc.subjectsmall cluster
dc.subjectstochastic
dc.subjectmindless chemistry
dc.subjectmindless
dc.subjectkick
dc.subjectpotential search
dc.subjectPES
dc.subjectDNA
dc.subjectDNA damage
dc.subjectlesions
dc.subjectradiation damage
dc.subjectra
dc.titleAb initio quantum chemical predictions of structures, energetics and physical properties
dc.title.alternativefrom environmentally active molecules to small clusters to dna base pairs.
dc.typeDissertation
dc.description.degreePhD
dc.description.departmentChemistry
dc.description.majorChemistry
dc.description.advisorHenry F. Schaefer, III
dc.description.committeeHenry F. Schaefer, III
dc.description.committeeLucia Babcock
dc.description.committeeNigel Adams


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