ON THE CALCULATION OF MOLECULAR-FIELD SPLITTING IN S-2P PHOTOELECTRON-SPECTRA

Authors
BORVE KJ
Citation
Kj. Borve, ON THE CALCULATION OF MOLECULAR-FIELD SPLITTING IN S-2P PHOTOELECTRON-SPECTRA, Chemical physics letters, 262(6), 1996, pp. 801-806
Citations number
26
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics letters → ACNP
ISSN journal
00092614
Volume
262
Issue
6
Year of publication
1996
Pages
801 - 806
Database
ISI
SICI code
0009-2614(1996)262:6<801:OTCOMS>2.0.ZU;2-C
Abstract
The quantum chemical description of molecular-field-induced splitting in the S 2p(3/2) core level in H2S is examined with respect to atomic basis sets and inclusion of electron correlation. The results allow a computational procedure to be formulated, which, when applied to H2S, SO2, OCS and CS2, gives excellent agreement with experiment.