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dc.creatorKleier, D. A.en_US
dc.creatorMoomaw, William R.en_US
dc.creatorHalgren, Thomas A.en_US
dc.date.accessioned2006-06-15T14:10:16Z
dc.date.available2006-06-15T14:10:16Z
dc.date.issued1979en_US
dc.identifier1979-FB-10en_US
dc.identifier.urihttp://hdl.handle.net/1811/10766
dc.descriptionAuthor Institution:en_US
dc.description.abstractThe 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.extent99476 bytes
dc.format.mimetypeimage/jpeg
dc.language.isoEnglishen_US
dc.publisherOhio State Universityen_US
dc.titleAN INVESTIGATION OF THE GEOMETRY AND POLARIZATION OF THE $^{1}B_{3n}, n\Pi^{*}$, EXCITED STATE OF PYRAZINEen_US
dc.typearticleen_US


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