p-Difluorobenzene-argon ground state intermolecular potential energy surface.
The ground state intermolecular potential energy surface for the p-difluorobenzene-Ar van der Waals complex is evaluated using the coupled cluster singles and doubles including connected triple excitations [CCSD(T)] model and the augmented correlation consistent polarized valence double-zeta basis set extended with a set of 3s3p2d1f1g midbond functions. The surface minima are characterized by the Ar atom located above and below the difluorobenzene center of mass at a distance of 3.5290 A. The corresponding binding energy is -398.856 cm(-1). The surface is used in the evaluation of the intermolecular level structure of the complex. The results clearly improve previously available data and show the importance of using a good correlation method and basis set when dealing with van der Waals complexes.
Cagide Fajín
José Luis
JL
Department of Physical Chemistry, Faculty of Chemistry, University of Santiago de Compostela, E-15782 Santiago de Compostela, Spain.
Fernández
Berta
B
Felker
Peter M
PM