Spin coupling in shake-up processes

Sammanfattning

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.

Nyckelord

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

Publicerad i

International Journal of Quantum Chemistry
1997, volym: 63, nummer: 1, sidor: 189-196
Utgivare: JOHN WILEY & SONS INC

SLU författare

• Enkvist, Christer

  • Uppsala universitet

UKÄ forskningsämne

Fysikalisk kemi

Publikationens identifierare

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

Permanent länk till denna sida (URI)

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