Geometry of C-4(2+) and the Jahn-Teller effect

Citation
R. Wang et al., Geometry of C-4(2+) and the Jahn-Teller effect, ACT PHY C E, 50(9), 2001, pp. 1675-1680
Citations number
22
Language
CHINESE
art.tipo
Article
Categorie Soggetti
Physics
Journal title
ACTA PHYSICA SINICA
ISSN journal
1000-3290 → ACNP
Volume
50
Issue
9
Year of publication
2001
Pages
1675 - 1680
Database
ISI
SICI code
1000-3290(200109)50:9<1675:GOCATJ>2.0.ZU;2-2
Abstract
10 stable geometrical configurations of electronic states for C-4(2+) are f ound with QCISD/6-311G* method. These configurations. are C-s, C-infinity u psilon, C-2 upsilon, D-2h, D-infinityh, D-4h, D-2d and C-3 upsilon, etc. Th e Jahn-Teller distortions from the configurations C-4(2+) (T-d) and C-4(2+) (D-4h) exist. The analysis of the relationships among these various geomet rical configurations, based on the Jahn-Teller effect, vibronic interaction and the resolution of group representations, is in agreement with the calc ulated results. The most stable electronic state of C-4(2+) is (3) A " of t he planar C-s configuration.