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Correlation and multiplet hole theory of core‐electron energy splittings in transition‐metal ions
Author(s) -
Bagus P. S.,
Freeman A. J.,
Sasaki F.
Publication year - 2009
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.560070712
Subject(s) - multiplet , core electron , electronic correlation , ion , atomic physics , electron , core (optical fiber) , transition metal , chemistry , binding energy , physics , quantum mechanics , spectral line , biochemistry , optics , catalysis
A theory of multiplet hole splittings of core‐electron binding energies in transition‐metal ions is developed including correlation effects. Correlation effects are found to be important for understanding the magnitude and intensity ratios of the observed splittings. New multiplet structure is predicted for the 3 s multiplets, a structure which does not exist in any rigorous one‐electron theory and which has now been observed by Kowalczyk et al.