FURTHER EXPLORATION OF C4H4

Authors
METROPOULOS A CHIU YN
Citation
A. Metropoulos et Yn. Chiu, FURTHER EXPLORATION OF C4H4, Journal of molecular structure. Theochem, 365(2-3), 1996, pp. 119-124
Citations number
24
Categorie Soggetti
Chemistry Physical
Journal title
Journal of molecular structure. Theochem → ACNP
ISSN journal
01661280
Volume
365
Issue
2-3
Year of publication
1996
Pages
119 - 124
Database
ISI
SICI code
0166-1280(1996)365:2-3<119:FEOC>2.0.ZU;2-9
Abstract
We have computed, by an ab initio CI method, sections of the potential energy surfaces of the planar cyclobutadiene molecule for states whic h arise from the 1e(g)(2) and the 1e(g)(1)5a(1g)(1) electron configura tions. For both rectangular and rhomboidal distortions, we have genera ted potential energy curves along the lines passing through the Jahn-T eller and pseudo Jahn-Teller minima and have optimized the correspondi ng geometries.