Potential functions of inversion of carbonyl compound molecules in the lower excited electronic states

Citation
Ia. Godunov et al., Potential functions of inversion of carbonyl compound molecules in the lower excited electronic states, RUSS J PH C, 73(11), 1999, pp. 1806-1812
Citations number
34
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY
ISSN journal
00360244 → ACNP
Volume
73
Issue
11
Year of publication
1999
Pages
1806 - 1812
Database
ISI
SICI code
0036-0244(199911)73:11<1806:PFOIOC>2.0.ZU;2-#
Abstract
The potential functions of the inversion of carbonyl compound molecules (al l molecules for which necessary experimental data were available) were dete rmined for the lower excited S-1 and T-1 electronic states with the use of various approximations. In addition to the model potentials with polynomial and Gauss-type barriers used earlier, calculations for Lorentz-type barrie rs were performed. The calculation results were analyzed to select the most reliable inversion potential functions for all molecules under study.