INVESTIGATION OF THE CH3CN-CO2 POTENTIAL-ENERGY SURFACE USING SYMMETRY-ADAPTED PERTURBATION-THEORY

Authors
WILLIAMS HL RICE BM CHABALOWSKI CF
Citation
Hl. Williams et al., INVESTIGATION OF THE CH3CN-CO2 POTENTIAL-ENERGY SURFACE USING SYMMETRY-ADAPTED PERTURBATION-THEORY, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 102(35), 1998, pp. 6981-6992
Citations number
41
Categorie Soggetti
Chemistry Physical
Journal title
The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory → ACNP
ISSN journal
10895639
Volume
102
Issue
35
Year of publication
1998
Pages
6981 - 6992
Database
ISI
SICI code
1089-5639(1998)102:35<6981:IOTCPS>2.0.ZU;2-#
Abstract
Symmetry-adapted perturbation theory (SAPT) has been used to investiga te the intermolecular potential energy surface of CH3CN-CO2. A SAPT co mputation was performed for approximately 200 geometrical configuratio ns using both a coarse grid in the five intermolecular coordinates and selected representative cuts. Four near-local minima are located on t he potential energy surface. The deepest of these is -2.90 kcal/mol.