Ab initio calculations of the structure and dynamics of the H2CO, F2CO, and Cl2CO molecules in electronically excited states

Authors
Bataev, VA Pupyshev, VI Godunov, IA
Citation
Va. Bataev et al., Ab initio calculations of the structure and dynamics of the H2CO, F2CO, and Cl2CO molecules in electronically excited states, RUSS J PH C, 73(9), 1999, pp. 1448-1452
Citations number
12
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY
ISSN journal
00360244 → ACNP
Volume
73
Issue
9
Year of publication
1999
Pages
1448 - 1452
Database
ISI
SICI code
0036-0244(199909)73:9<1448:AICOTS>2.0.ZU;2-8
Abstract
The potential energy surfaces of the H2CO, F2CO, and Cl2CO molecules in the lower excited singlet and triplet electronic states were studied by multic onfigurational quantum chemistry methods. The dependence of estimates of th e potential barrier to inversion on the method for calculations is discusse d. The theoretical and experimental estimates of inversion vibrational leve ls are compared.