Density functional theory test study on the CO ···· He dimer

Mary C. Salazar, José L. Paz, Antonio J. Hernández, Carlos I. Manzanares, Eduardo V. Ludeña

Producción científica: Contribución a una revistaArtículorevisión exhaustiva

8 Citas (Scopus)

Resumen

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.

Idioma originalInglés
Páginas (desde-hasta)177-183
Número de páginas7
PublicaciónInternational Journal of Quantum Chemistry
Volumen95
N.º2
DOI
EstadoPublicada - 15 oct. 2003
Publicado de forma externa

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