Ab initio basis set study of the CO···He van der Waals interaction

Abstract:

The ab initio potential energy surface for the weakly bound van der Waals CO···He has been performed in the framework of the supermolecule approach, using fourth order Moller-Plesset perturbation theory with different basis sets, constructed to give accurate values for the electric moments and polarizabilities, supplemented by bond functions placed at the midpoint along the line joining He with the center of mass of CO. All atom- centered basis sets explored in the present study pbkp_redict single-minimum near collinear C-O···He optimum structures. Near T-shaped optimum structures are pbkp_redicted when these basis sets are augmented with a set of bond functions located in the middle of the van der Waals bond, in agreement with recent experimental and ab initio potentials.

Año de publicación:

1999

Keywords:

• Ab-initio calculations
• Carbon monoxide
• Van der Waals

Fuente:

scopus