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

✍ Scribed by J. Bustad; S. Lunell

• Publisher: John Wiley and Sons
• Year: 1998
• Tongue: English
• Weight: 184 KB
• Volume: 69
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/(sici)1097-461x(1998)69:5<649::aid-qua3>3.0.co;2-v

✦ Synopsis

INDOrCI calculations were used to analyze the C1s and O1s shake-up Ž . spectra of nickel tetracarbonyl, Ni CO . The satellite structure in both cases is dominated 4 Ž . Ž . by excitations from metal᎐ligand bonding 2 ⌸ to metal᎐ligand antibonding 2 ⌸ b a orbitals and by excitations within the core-ionized CO molecule, ⌸ -⌸ U . ᮊ 1998 CO CO