Predictions of molecular geometries and electronic spectra of complex unsaturated molecules from MC-LCAO-MO method with particular reference to triplet-triplet transitions of naphthalene |
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Authors: | Nakayama Mitsunobu Sazi Kazunori I'Haya Yasumasa J |
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Institution: | (1) Department of Chemistry, Tokyo Kyoiku University, Otsuka, Tokyo;(2) Department of Materials Science, University of Electro-Communications, Chofu-shi, Tokyo, Japan |
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Abstract: | An MC-LCAO-MO approach which has been proposed for open-shell systems of unsaturated hydrocarbons having degenerate MO's is applied to naphthalene, calculating its molecular geometry and electronic spectrum. The results are compared with those obtained by the usual semi-empirical SCF-CI method and with experiment. As for benzene, anthracene, phenanthrene and triphenylene, the bond lengths and the -electron energies in their ground states are calculated in the same manner. Most of the calculated bond lengths are in fairly good agreement with experiment. The total -electron energies of the ground states obtained by the MC-LCAO-MO and SCF-CI methods agree within about 0.01 eV when CI is included and within about 0.1 eV when CI is not invoked. It is found that the electronic spectrum of naphthalene obtained by the present method is in good agreement with that derived from the SCF-CI method and also explains most part of experiments. A detailed discussion is given on the calculated triplet-triplet absorption spectrum and its intensity distribution of naphthalene. |
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Keywords: | MC-LCAO-MO method semi-empirical Naphthalene triplet-triplet transitions Polyacenes molecular geometry prediction of " target="_blank">gif" alt="sim" align="MIDDLE" BORDER="0"> |
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