dc.creator Kleier, D. A. en_US dc.creator Moomaw, William R. en_US dc.creator Halgren, Thomas A. en_US dc.date.accessioned 2006-06-15T14:10:16Z dc.date.available 2006-06-15T14:10:16Z dc.date.issued 1979 en_US dc.identifier 1979-FB-10 en_US dc.identifier.uri http://hdl.handle.net/1811/10766 dc.description Author Institution: en_US dc.description.abstract The lowest excited electronic state of pyrazine (para $C_{4}H_{4}N_{2}$) has been studied both theoretically and spectroscopically in recent years. It’s assignment as an $n\Pi^{*}$ state of $^{1}B_{3u}$ appears to be well established. In the present investigation we are exploring features of transitions involving this state, and the appropriate theoretical description of it. Hartree-Fock and CI calculations have been performed on the $^{1}B_{3u}$ state. These calculation show that the best single configuration description has the excitation strongly localized on a single nitrogen atom at one end of the molecule. Additional studies are being carried out with appropriate multiconfiguration $^{1}B_{3u}$ wave functions to determine whether geometrical distortion from a $D_{2h}$ geometry to a lower $C_{2y}$ symmetry occurs. We will present spectroscopic evidence of our own and of other workers which is consistent with a distortion of the $^{1}B_{3u}$ state to lower symmetry. en_US dc.format.extent 99476 bytes dc.format.mimetype image/jpeg dc.language.iso English en_US dc.publisher Ohio State University en_US dc.title AN INVESTIGATION OF THE GEOMETRY AND POLARIZATION OF THE $^{1}B_{3n}, n\Pi^{*}$, EXCITED STATE OF PYRAZINE en_US dc.type article en_US
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