Spin coupling in shake-up processes

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 N-2, formaldehyde, and aniline core ionization spectra are calculated. (C) 1997 John Wiley & Sons, Inc.

Keywords

shake-up; equivalent core approximation; spin coupling; semiempirical; intensity

Published in

International Journal of Quantum Chemistry
1997, volume: 63, number: 1, pages: 189-196
Publisher: JOHN WILEY & SONS INC

SLU Authors

• Enkvist, Christer

  • Uppsala University

UKÄ Subject classification

Physical Chemistry

Publication identifier

• DOI: https://doi.org/10.1002/(SICI)1097-461X(1997)63:1<189::AID-QUA20>3.0.CO;2-6

Permanent link to this page (URI)

https://res.slu.se/id/publ/126694