The He(I) photoelectron spectra of (π-C5H5)NiNO and (π-C5H4CH3)NiNO are reported. Ab initio SCF m.o. calculations utilizing Koopmans' theorem fail to provide a satisfactory interpretation of the spectra. When account is taken of the orbital relaxation occurring on ionization good agreement between theory and experiment results.
S. Evans, M. F. Guest, I. H. Hillier and A. F. Orchard, J. Chem. Soc., Faraday Trans. 2, 1974, 70, 417 DOI: 10.1039/F29747000417
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