A MULTIREFERENCE CONFIGURATION-INTERACTION STUDY OF PHOTOELECTRON-SPECTRA OF CARBON TETRAHALIDES

Authors
ROSZAK S VIJAYAKUMAR M BALASUBRAMANIAN K KOSKI WS
Citation
S. Roszak et al., A MULTIREFERENCE CONFIGURATION-INTERACTION STUDY OF PHOTOELECTRON-SPECTRA OF CARBON TETRAHALIDES, Chemical physics letters, 208(3-4), 1993, pp. 225-231
Citations number
42
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics letters → ACNP
ISSN journal
00092614
Volume
208
Issue
3-4
Year of publication
1993
Pages
225 - 231
Database
ISI
SICI code
0009-2614(1993)208:3-4<225:AMCSOP>2.0.ZU;2-I
Abstract
Large scale multireference configuration interaction calculations of H e(I) photoelectron spectra are presented for CCl4, CBr4 and CI4. The s pin-orbit coupling in CI4 is also calculated using the relativistic co nfiguration interaction approach. The theoretical results explain the salient features of the spectra. Calculated ionization energies are in good agreement with experimental data. The observed photoelectron pea ks are reassigned based on the composition of the spin-orbit states in the relativistic configuration interaction.