Study on the analytical potential energy function for C-2, C-2(+) and C-2(-)

Citation
R. Wang et al., Study on the analytical potential energy function for C-2, C-2(+) and C-2(-), J MOL ST-TH, 571, 2001, pp. 133-138
Citations number
13
Language
INGLESE
art.tipo
Article
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
ISSN journal
0166-1280 → ACNP
Volume
571
Year of publication
2001
Pages
133 - 138
Database
ISI
SICI code
0166-1280(20010827)571:<133:SOTAPE>2.0.ZU;2-O
Abstract
The present work has derived the potential energy functions for the state X (1)Sigma (+)(g) for C-2, X(4)Sigma (-)(g) and (4)Pi (u) for C-2(+) and X(2) Sigma (+)(g) for C-2(-). It may clarify the ground state of C-2(+), which s hould be X(4)Sigma (-)(g), but not (2)Pi (u). In case of two potential ener gy curves with being cross closely, one should carry out the optimization f rom both sides of the equilibrium. (C) 2001 Elsevier Science B.V. All right s reserved.