The electronic structure of molecules by a many-body approach |
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Authors: | von Niessen Wolfgang Cederbaum Lorenz S. Kraemer Wolfgang P. |
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Affiliation: | (1) Lehrstuhlfür Theoretische Chemie, Technische Universität, D-8000 München 2, Federal Republic of Germany;(2) Physik Department, Technische Universität, D-8000 München 2, Federal Republic of Germany;(3) Max-Planck-Institut für Physik und Astrophysik, D-8000 München 40, Federal Republic of Germany |
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Abstract: | The vertical valence ionization potentials of cyclopropane, ethylene oxide and ethylene imine are calculated by a many-body Green's function method. For C3H6 the ordering of the ionization potentials is 2e(), 1e(), 2a1(), 1a2(), 1e(). The assignment of the 2a1 and the 1a2 ionization potentials which has been controversial is thus clarified. The ordering is in agreement with the result obtained via Koopmans' theorem. For ethylene oxide and ethylene imine Koopmans' theorem fails in predicting the correct order of ionic states. For C2H4O the ordering of the ionization potentials is 2b1(), 4a1, 1a2(), 2b2,3a1, 1b1(), 1b2, 2a1 and for C2H5N 6a, 5a, 3a, 2a, 4a, 3a, 1a, 2a. The agreement of the computed ionization potentials with the experimental values is very satisfactory. |
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Keywords: | C3H6 ring molecule, ionization potential of /content/m55844t7u381641m/xxlarge8764.gif" alt=" sim" align=" MIDDLE" BORDER=" 0" > C2H4O ring molecule, ionization potential of /content/m55844t7u381641m/xxlarge8764.gif" alt=" sim" align=" MIDDLE" BORDER=" 0" > C2H5N ring molecule, ionization potential of /content/m55844t7u381641m/xxlarge8764.gif" alt=" sim" align=" MIDDLE" BORDER=" 0" > |
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