ISSN:
0020-7608
Keywords:
shake-up
;
equivalent core approximation
;
spin coupling
;
semiempirical
;
intensity
;
Chemistry
;
Theoretical, Physical and Computational Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
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
Additional Material:
1 Ill.
Type of Medium:
Electronic Resource
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