Title
Density functional theory test study on the CO ···· He dimer
Date Issued
15 October 2003
Access level
metadata only access
Resource Type
journal article
Author(s)
Salazar M.C.
Hernández A.J.
Manzanares C.I.
Ludeña E.V.
Universidad Simón Bolivar
Abstract
In the current paper we have investigated the bonding properties of the weakly bound van der Waals CO ···· He dimer by means of the Perdew-Wang91 exchange and Perdew-Wang correlation (PWPW) and Adamo and Barone's Becke-style one-parameter functional using the modified Perdew-Wang91 exchange and Perdew-Wang correlation (mPW1PW) exchange-correlation functionals in the framework of the supermolecule approach, using density functional theory local-spin-optimized atom-centered basis sets, complemented with bond functions optimized at the mPW1PW level of theory. These calculations show that the use of the mPW1PW functional using bond functions gives a realistic representation of the interaction-energy potential for this van der Waals molecular complex, as compared with reference Møller-Plesset perturbation theory calculations. In contrast, the PWPW functional is unable to describe the bonding properties of the system, and all values obtained with this functional approximation are considered out-of-scale compared with the rest of the calculations presented in this contribution.
Start page
177
End page
183
Volume
95
Issue
2
Language
English
OCDE Knowledge area
Física atómica, molecular y química
Scopus EID
2-s2.0-0141939176
Source
International Journal of Quantum Chemistry
ISSN of the container
00207608
Sources of information: Directorio de Producción Científica Scopus