A comparison of two methods for selecting vibrational configuration interaction spaces on a heptatomic system: ethylene oxide.
Two recently developed methods for solving the molecular vibrational Schrodinger equation, namely, the parallel vibrational multiple window configuration interaction and the vibrational mean field configuration interaction, are presented and compared on the same potential energy surface of ethylene oxide, c-C(2)H(4)O. It is demonstrated on this heptatomic system with strong resonances that both approaches converge towards the same fundamental frequencies. This confirms their ability to tackle the vibrational problem of large molecules for which full configuration interaction calculations are not tractable.
Bégué
Didier
D
Institut Pluridisciplinaire en Recherche sur l'Environnement et les Matériaux, UMR-5254-CNRS, Equipe de Chimie-Physique, IFR, rue Jules Ferry, BP 27540, F-64075 PAU, Cedex, France. didier.begue@univ-pau.fr
Gohaud
Neil
N
Pouchan
Claude
C
Cassam-Chenaï
Patrick
P
Liévin
Jacques
J