Title
A density functional theory test study on the N2⋯He dimer
Date Issued
01 July 2001
Access level
metadata only access
Resource Type
journal article
Author(s)
Salazar M.C.
Hernández A.J.
Manzanares I C.
Ludeña E.V.
Universidad Simón Bolívar
Abstract
In the present contribution we report a study of the weakly bound van der Waals N2-He molecule in the framework of the supermolecule approach by means of the PWPW and mPW1PW exchange-correlation functionals, using density functional theory local-spin-optimized atom-centered basis sets complemented with bond functions optimized at the mPW1PW level of theory. Calculations show that the mPW1PW functional using bond functions gives a realistic representation of the interaction-energy potentials for this van der Waals dimer, comparable to reference Møller-Plesset perturbation theory calculations. In contrast, the PWPW functional is unable to describe the bonding properties of this system and all values of the bonding properties obtained at different geometries with this functional are considered out-of-scale compared with the rest of the calculations presented in this study.
Start page
218
End page
222
Volume
106
Issue
3
Language
English
OCDE Knowledge area
Física atómica, molecular y química
Scopus EID
2-s2.0-0035645918
Source
Theoretical Chemistry Accounts
ISSN of the container
1432881X
Sources of information: Directorio de Producción Científica Scopus