Theoretical and experimental study of the low energy ionic states of π-cyclopentadienylnickel nitrosyl
Abstract
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.