The electronic structure of molecules by a many-body approach: VI. The assignment of the HeII photoelectron spectrum of SF6 |
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| Authors: | W. Von Niessen L.S. Cederbaum G.H.F. Diercksen G. Hohlneicher |
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| Affiliation: | Lehrstuhl für Theoretische Chemie, Technische Universität, München, D-8 München 2, Germany;Physic Department, Technische Universität München, D-8 München 2, Germany;Max-Planck-Institut für Physik und Astrophysik, D-8 München 40, Germany;Lehrstuhl für Theoretische Chemie, Universität Köln, D-5 Köln 1, Germany |
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| Abstract: | The ionization potentials of SF6 are studied by an ab initio many-body approach which includes the effects of electron correlation and reorganization beyond the one-particle approximation. The ordering of the ionization potentials in the energy range of the HeII line obtained in the SCF approximation is 1t1g 5t1u, 3eg + 1t2u, 1t2g, 4t1u, 5a1g (the “+” sign denotes nearly equal ionization potentials), whereas in the many-body calculation it is 1t1g, 5t1u + 1t2u, 3eg, 1t2g, 4t1u, 5a1g. The second band in the photoelectron spectrum thus corresponds to two ionization potentials and the third one to only one. |
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| Keywords: | Authors to whom all correspondence should be addressed. |
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