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Valence photoelectron spectrum of CoO. Ab initio calculations of energies and relative intensities within a limited CI framework
Author(s) -
Wahlgren Ulf,
Johansen Helge
Publication year - 1979
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560150406
Subject(s) - atomic physics , valence (chemistry) , ab initio , chemistry , wave function , ground state , ionization , cluster (spacecraft) , photoemission spectroscopy , coupled cluster , ion , ionization energy , binding energy , spectral line , physics , molecule , quantum mechanics , organic chemistry , computer science , programming language
The valence spectrum of CoO has been calculated using the CoO 6 10− cluster, stabilized by an electrostatic field, as a model of bulk CoO. The wave functions were generated using basis sets of better than double‐zeta quality. SCF wave functions were obtained for the ground state and for the first ionized state of the cluster. Limited CI calculations were performed using these orbital sets. The lowest states of the ion correspond to the main lines in the spectrum, while higher states can give rise to high‐energy satellites to the main lines. The relative intensities of these satellites were estimated in the case of high‐energy incident photons.