dc.creator Whitten, J. L. en_US dc.date.accessioned 2006-06-15T13:35:16Z dc.date.available 2006-06-15T13:35:16Z dc.date.issued 1972 en_US dc.identifier 1972-Y-4 en_US dc.identifier.uri http://hdl.handle.net/1811/9190 dc.description Author Institution: Chemistry Department, State University of New York at Stony Brook en_US dc.description.abstract Theoretical 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.extent 113304 bytes dc.format.mimetype image/jpeg dc.language.iso English en_US dc.publisher Ohio State University en_US dc.title THEORETICAL STUDIES OF THE ELECTRONIC STATES OF GLYOXAL, PYRAZINE AND PYRIDINE en_US dc.type article en_US
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