A Green's function approach to the photoelectron spectrum of bis(π-allyl)nickel[1] |
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Authors: | Michael C. Böhm Rolf Gleiter |
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Affiliation: | (1) Institut für Organische Chemie, der Technischen Hochschule, Petersenstrasse 22, D-6100 Darmstadt, Federal Republic of Germany;(2) Institut für Organische Chemie, der Universität, Im Neuenheimer Feld 270, D-6900 Heidelberg, Federal Republic of Germany |
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Abstract: | The vertical ionization potentials of bis(-allyl)nickel (see (1) in Fig. 1) are calculated by means of the Green's function approach within a semiempirical INDO extension to the first transition metal series. The computed ionization potentials are in good agreement with an experimentally deduced assignment. In contrast to earlier theoretical and experimental studies, the 7au() level is predicted on top of the levels corresponding to the Ni 3d orbitals. Our approach leads to a complete assignment of the PE spectrum of (1) in the outer valence region. |
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Keywords: | INDO calculations relaxation and correlation contributions |
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