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dc.creatorSmeyers, Y. G.en_US
dc.creatorSenent, M. L.en_US
dc.creatorPenalver, J.en_US
dc.creatorMoule, D. C.en_US
dc.date.accessioned2006-06-15T18:53:23Z
dc.date.available2006-06-15T18:53:23Z
dc.date.issued1993en_US
dc.identifier1993-TA-10en_US
dc.identifier.urihttp://hdl.handle.net/1811/18583
dc.descriptionAuthor Institution: Insitiuto de Estructura de la Materia; Department of Chemistry, Brock Universityen_US
dc.description.abstractThe potential energy surfaces for the double rotation of the methyl groups in biacetyl in its singlet ground and first triplet excited states were determined theoretically. For this purpose the energy of seven conveniently chosen conformations were calculated at the RHF and UHF levels with 6-31G(d,p) basis and full optimization of the geometry. These seven energy values were fitted to a symmetry adapted potential as a function of the two torsion angles. With this potential energy function, the double $C_{3v}$ problem was solved and the transition energies and Franck - Condon intensities were obtained. The location of the $S_{0} \rightarrow S_{1}$, system origin and the gearing and antigearing modes were made from a comparison of the laser fluorescence excitation recorded under cold-jet and warm-jet conditions with the calculated spectrum.en_US
dc.format.extent78484 bytes
dc.format.mimetypeimage/jpeg
dc.language.isoEnglishen_US
dc.publisherOhio State Universityen_US
dc.titleA COMPARISON BETWEEN THE $S_{0}$ METHYL TORSION LEVELS OF BIACETYL CALCULATED FROM AB INITIO METHODS AND THOSE OBSERVED IN THE WARM JET LASER EXCITATION SPECTRUM.en_US
dc.typearticleen_US


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