A Green's function approach to the photoelectron spectrum of bis(π-allyl)nickel[1]
作者： Michael C. B�hm , Rolf Gleiter
DOI: 10.1007/BF00552743
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摘要: The vertical ionization potentials of bis(π-allyl)nickel (see (1) in Fig. 1) are calculated by means the Green's function approach within a semiempirical INDO extension to first transition metal series. computed good agreement with an experimentally deduced assignment. In contrast earlier theoretical and experimental studies, 7a u (π) level is predicted on top levels corresponding Ni 3d orbitals. Our leads complete assignment PE spectrum outer valence region.
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