dc.creator Smeyers, Y. G. en_US dc.creator Senent, M. L. en_US dc.creator Penalver, J. en_US dc.creator Moule, D. C. en_US dc.date.accessioned 2006-06-15T18:53:23Z dc.date.available 2006-06-15T18:53:23Z dc.date.issued 1993 en_US dc.identifier 1993-TA-10 en_US dc.identifier.uri http://hdl.handle.net/1811/18583 dc.description Author Institution: Insitiuto de Estructura de la Materia; Department of Chemistry, Brock University en_US dc.description.abstract The 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.extent 78484 bytes dc.format.mimetype image/jpeg dc.language.iso English en_US dc.publisher Ohio State University en_US dc.title A 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.type article en_US
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