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Semiempirical configuration interaction calculations of XPS shake-up satellites in Ni(CO)(4)
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- Bustad, J (author)
- Uppsala universitet,Institutionen för kvantkemi
- Lunell, S (author)
- (creator_code:org_t)
- 1998
- 1998
- English.
- In: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY. - 0020-7608. ; 69:5, s. 649-657
- Journal article (other academic/artistic)
Abstract
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- 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
Keyword
- TRANSITION-METAL COMPLEXES; INTERMEDIATE NEGLECT; DIFFERENTIAL-OVERLAP; NICKEL TETRACARBONYL; PHOTOELECTRON-SPECTRA; ELECTRONIC-STRUCTURE; CO; PHOTOEMISSION; SPECTROSCOPY; EXCITATION
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- vet (subject category)
- art (subject category)
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