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Semi-empirical configurational interaction calculation of shake-up satellites in Ni(CO)4
University of Gävle, Department of Mathematics, Natural and Computer Sciences, Ämnesavdelningen för naturvetenskap.
1998 (English)In: International Journal of Quantum Chemistry, ISSN 0020-7608, E-ISSN 1097-461X, Vol. 69, no 5, p. 649-657Article in journal (Refereed) Published
Abstract [en]

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.
Place, publisher, year, edition, pages
1998. Vol. 69, no 5, p. 649-657
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Natural Sciences
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URN: urn:nbn:se:hig:diva-1194OAI: oai:DiVA.org:hig-1194DiVA, id: diva2:117856
Available from: 2008-06-16 Created: 2008-06-16 Last updated: 2020-12-17Bibliographically approved

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Bustad, Johnny

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