Semiempirical configuration interaction calculations of XPS shake-up satellites in Ni(CO)4
J. Bustad
University College of Gävle-Sandviken, S-801 76 Gävle, Sweden
Department of Quantum Chemistry, Uppsala University, Box 518, S-751 20 Uppsala, Sweden
Search for more papers by this authorCorresponding Author
S. Lunell
Department of Quantum Chemistry, Uppsala University, Box 518, S-751 20 Uppsala, Sweden
Department of Quantum Chemistry, Uppsala University, Box 518, S-751 20 Uppsala, SwedenSearch for more papers by this authorJ. Bustad
University College of Gävle-Sandviken, S-801 76 Gävle, Sweden
Department of Quantum Chemistry, Uppsala University, Box 518, S-751 20 Uppsala, Sweden
Search for more papers by this authorCorresponding Author
S. Lunell
Department of Quantum Chemistry, Uppsala University, Box 518, S-751 20 Uppsala, Sweden
Department of Quantum Chemistry, Uppsala University, Box 518, S-751 20 Uppsala, SwedenSearch for more papers by this authorAbstract
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 (2Πb) to metal–ligand antibonding (2Πa) orbitals and by excitations within the core-ionized CO molecule, ΠCO—Π*CO. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 69: 649–657, 1998
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