Title
Ab initio basis set study of the CO···He van der Waals interaction
Date Issued
15 December 1999
Access level
metadata only access
Resource Type
conference paper
Author(s)
Salazar M.
Hernández A.
Universidad Simón Bolívar
Publisher(s)
Elsevier
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 predict single-minimum near collinear C-O···He optimum structures. Near T-shaped optimum structures are predicted 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.
Start page
133
End page
137
Volume
493
Issue
March 1
Language
English
OCDE Knowledge area
Física atómica, molecular y química
Scopus EID
2-s2.0-0033572408
Source
Journal of Molecular Structure: THEOCHEM
ISSN of the container
01661280
Sponsor(s)
The authors thank the Deutsche Forschungsgemeinschaft (DFG), the Consejo Nacional de Investigaciones Cientı́ficas CONICIT (Grant S1-95000503), the Decanato de Investigaciones de la Universidad Simón Bolı́var (Grant G-13), the Alexander von Humboldt-Stiftung, and the Max-Planck Gesellschaft, for the continuous support to this research project.
Sources of information: Directorio de Producción Científica Scopus