A POTENTIAL-ENERGY SURFACE FOR THE ELECTRONIC GROUND-STATE OF N2O

Authors
Citation
Gs. Yan et al., A POTENTIAL-ENERGY SURFACE FOR THE ELECTRONIC GROUND-STATE OF N2O, Chemical physics letters, 271(1-3), 1997, pp. 157-162
Citations number
19
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
ISSN journal
00092614
Volume
271
Issue
1-3
Year of publication
1997
Pages
157 - 162
Database
ISI
SICI code
0009-2614(1997)271:1-3<157:APSFTE>2.0.ZU;2-Z
Abstract
A potential energy surface for the electronic ground state of N2O is o ptimized using a variational procedure with an exact vibrational Hamil tonian. In the optimization, the ab initio force field of Martin, Tayl or and Lee is taken as a starting point, and the observed vibrational band origins up to 15000 cm(-1) reported by Campargue and co-workers a re involved. The RMS error of this fitting to the 60 observed Sigma st ate vibrational energy levels is 0.34 cm(-1). The rovibrational energy levels for the Sigma and Pi vibrational states are calculated to test the refined potential.