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Semi-empirical conf...
Semi-empirical configurational interaction calculation of shake-up satellites in Ni(CO)4
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- Bustad, Johnny (author)
- Högskolan i Gävle,Ämnesavdelningen för naturvetenskap
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Lunell, C (author)
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(creator_code:org_t)
- 1998
- 1998
- English.
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In: International Journal of Quantum Chemistry. - 0020-7608 .- 1097-461X. ; 69:5, s. 649-657
- Related links:
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https://urn.kb.se/re...
Abstract
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- 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.
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- ref (subject category)
- art (subject category)
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