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Spin coupling in shake‐up processes
Author(s) -
Enkvist Christer,
Edvardsson David,
Lunell Sten
Publication year - 1997
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/(sici)1097-461x(1997)63:1<189::aid-qua20>3.0.co;2-6
Subject(s) - core (optical fiber) , chemistry , spin (aerodynamics) , atomic physics , aniline , ionization , shake , coupling (piping) , spectral line , triplet state , molecular physics , physics , quantum mechanics , materials science , excited state , thermodynamics , ion , organic chemistry , optics , metallurgy
The treatment of spin coupling in calculations of shake‐up states in core photoelectron processes is reviewed and the problems arising when the equivalent core approximation is used to model the core hole are discussed. A method for approximating the intensity of the triplet‐coupled doublet state in semiempirical calculations is proposed. The intensities of the triplet‐coupled doublet states in N 2 , formaldehyde, and aniline core ionization spectra are calculated. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 63: 189–196, 1997