Electronic structure and photoelectron spectra of nickel(II) acetylacetonate

Abstract

Density functional theory and photoelectron spectroscopy are used to study the electronic structure of nickel acetylacetonate Ni(acac)2. Based on the calculated energies and composition of the molecular orbitals and the pattern of localization of the electron density, the nature of the gas-phase photoelectron spectrum bands of Ni(acac)2 is examined, and a new interpretation of it is proposed. The energies of the Kohn-Sham orbitals are assigned to the experimental vertical ionization energies in the approximation of the extended Koopmans theorem, which enables, with consideration given to the dependence of the Koopmans defect on the nature of the electronic level, to obtain a good agreement between the calculated orbital energies and experimental data on ionization energies.