Semiempirical configuration interaction calculations of XPS shake-up satellites in Ni(CO)4

INDO/CI calculations were used to analyze the C1s and O1s shake-up spectra of nickel tetracarbonyl, Ni(CO)₄. The satellite structure in both cases is dominated by excitations from metal–ligand bonding (2Π_b) to metal–ligand antibonding (2Π_a) orbitals and by excitations within the core-ionized CO molecule, Π_CO—Π*_CO. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 69: 649–657, 1998