ON THE POSSIBILITY OF A PSEUDO ATOMIC GROUND-STATE FOR CRF2 - AB-INITIO AND CRYSTAL-FIELD CALCULATIONS INCLUDING SPIN-ORBIT-COUPLING

Authors
RIBBING C DUMEZ B CEULEMANS A PIERLOOT K
Citation
C. Ribbing et al., ON THE POSSIBILITY OF A PSEUDO ATOMIC GROUND-STATE FOR CRF2 - AB-INITIO AND CRYSTAL-FIELD CALCULATIONS INCLUDING SPIN-ORBIT-COUPLING, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 101(32), 1997, pp. 5813-5817
Citations number
12
Categorie Soggetti
Chemistry Physical
Journal title
The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory → ACNP
ISSN journal
10895639
Volume
101
Issue
32
Year of publication
1997
Pages
5813 - 5817
Database
ISI
SICI code
1089-5639(1997)101:32<5813:OTPOAP>2.0.ZU;2-4
Abstract
Ab-initio and crystal field calculations including spin-orbit coupling suggest that the ground state of the CrF2 complex might have characte ristics of an atomic type ground state. It is shown that the crossing of the (5) Sigma(+) and (5) Pi can be compared to a P-5 spin-orbit spl it atomic state.