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dc.creatorWhitten, J. L.en_US
dc.date.accessioned2006-06-15T13:35:16Z
dc.date.available2006-06-15T13:35:16Z
dc.date.issued1972en_US
dc.identifier1972-Y-4en_US
dc.identifier.urihttp://hdl.handle.net/1811/9190
dc.descriptionAuthor Institution: Chemistry Department, State University of New York at Stony Brooken_US
dc.description.abstractTheoretical studies of the $^{1,3} (n \rightarrow \Pi^{*})$ and $^{1,3} (n \rightarrow \Pi^{*})$ electronic states of glyoxal, pyrazine and pyridine molecules will be reported. All electrons are included in the theoretical formulation and configuration interaction theory is used to construct wavefunctions which are variationally determined by energy minimization. Interactions involving lone pairs of electrons are discussed, and important differences between signlet and triplet states which arise qualitatively from the same spatial orbital promotion are pointed out. Certain electron correlation effects are examined, and arguments are presented concerning physically significant effects associated with $\sigma \rightarrow \sigma^{*}$ excitations. Difficulties which are often encountered in the theoretical description of $^{1}(\Pi \rightarrow \Pi^{*})$ states will be discussed.en_US
dc.format.extent113304 bytes
dc.format.mimetypeimage/jpeg
dc.language.isoEnglishen_US
dc.publisherOhio State Universityen_US
dc.titleTHEORETICAL STUDIES OF THE ELECTRONIC STATES OF GLYOXAL, PYRAZINE AND PYRIDINEen_US
dc.typearticleen_US


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