A theoretical investigation of the ground and core hole states of linear and bent NiCO; a prototype for CO adsorbed on nickel

✍ Scribed by David T. Clark; Benjamin J. Cromarty; Antonio Sgamellotti

• Publisher: Elsevier Science
• Year: 1978
• Tongue: English
• Weight: 708 KB
• Volume: 55
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(78)84019-6

✦ Synopsis

Non-empirical LCAO MO SCF calculations within the Hartree-Fock formalism have been performed on linear and bent conformations of NEO, for both the states arising from the 3dg4s' and 3d" electronic configurations of Ni, for ground ar?d core ionized species. Binding and relaxation energies are computed for the nickel atom, the free tigand (CO) and the adsorbed species (NiCO). Comparison with available experimental data reveals good agreement for the shifts in core binding energies for the bent, 3dg4si NiCO system. The main contribution to these binding energy shifts is found to be due to rehxation effects, which may be rationalized in terms of atomic poptdation and bond overtip changes ac wmpanying core ionization.