VIBRATIONAL-STATES OF LICN CALCULATED FROM AN AB-INITIO POTENTIAL-ENERGY SURFACE

Authors
MAKAREWICZ J HA TK
Citation
J. Makarewicz et Tk. Ha, VIBRATIONAL-STATES OF LICN CALCULATED FROM AN AB-INITIO POTENTIAL-ENERGY SURFACE, Chemical physics letters, 232(5-6), 1995, pp. 497-502
Citations number
15
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics letters → ACNP
ISSN journal
00092614
Volume
232
Issue
5-6
Year of publication
1995
Pages
497 - 502
Database
ISI
SICI code
0009-2614(1995)232:5-6<497:VOLCFA>2.0.ZU;2-D
Abstract
A high-level ah initio potential energy surface has been calculated fo r the LiCN molecule. Two linear and one T-shaped minimum energy struct ures have been found, The linear isocyanide structure of LiCN is the g lobal minimum. The energies of the lowest vibrational states have been predicted and their interaction with the rotational motion has been s tudied. The molecule is extremely non-rigid.