Abstract
The vertical ionization potentials of bis(π-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 7a u (π) 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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Part 11 in the series: Electronic Structure of Organometallic Compounds. Part 10 see ret. 2. Part of dissertation by M. C. Böhm, T. H. Darmstadt 1980
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Böhm, M.C., Gleiter, R. A Green's function approach to the photoelectron spectrum of bis(π-allyl)nickel[1] . Theoret. Chim. Acta 57, 315–321 (1980). https://doi.org/10.1007/BF00552743
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DOI: https://doi.org/10.1007/BF00552743