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Semiempirical configuration interaction calculations of XPS shake-up satellites in Ni(CO)(4)
Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Quantum Chemistry.
1998 (English)In: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, ISSN 0020-7608, Vol. 69, no 5, 649-657 p.Article in journal (Other scientific) Published
Abstract [en]

INDO/CI calculations were used to analyze the Cls and Ols shake-up spectra of nickel tetracarbonyl, Ni(CO)(4). The satellite structure in both cases is dominated by excitations from metal-ligand bonding (2 Pi(b)) to metal-ligand antibonding (2 Pi(n)) orbi

Place, publisher, year, edition, pages
1998. Vol. 69, no 5, 649-657 p.
Keyword [en]
TRANSITION-METAL COMPLEXES; INTERMEDIATE NEGLECT; DIFFERENTIAL-OVERLAP; NICKEL TETRACARBONYL; PHOTOELECTRON-SPECTRA; ELECTRONIC-STRUCTURE; CO; PHOTOEMISSION; SPECTROSCOPY; EXCITATION
Identifiers
URN: urn:nbn:se:uu:diva-41364OAI: oai:DiVA.org:uu-41364DiVA: diva2:69265
Note
Lunell S, Univ Coll Gavle Sandviken, S-80176 Gavle, Sweden. Univ Coll Gavle Sandviken, S-80176 Gavle, Sweden. Univ Uppsala, Dept Quantum Chem, S-75120 Uppsala, Sweden.Available from: 2008-10-17 Created: 2008-10-17 Last updated: 2011-01-14

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