Abstract
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 N2, formaldehyde, and aniline core ionization spectra are calculated. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 63: 189–196, 1997
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