Fluorobenzene-argon ground-state intermolecular potential energy surface.
The ground-state intermolecular potential energy surface for the fluorobenzene-argon van der Waals complex is evaluated using the coupled-cluster singles and doubles including connected triple excitations model, with the augmented correlation consistent polarized valence double-zeta basis set extended with a set of 3s3p2d1f1g midbond functions. In the surface minima the Ar atom is located above and below the fluorobenzene plane at a distance of 3.562 A from the fluorobenzene center of mass and at an angle of 6.33 degrees with respect to the axis perpendicular to the fluorobenzene plane. The corresponding binding energy is 391.1 cm(-1). Both these results and the eigenvalues obtained from the potential compare well with the experimental data available.
Fajín
José Luis Cagide
JL
Department of Physical Chemistry, Faculty of Chemistry, University of Santiago de Compostela, E-15782 Santiago de Compostela, Spain.
López Cacheiro
Javier
J
Fernández
Berta
B
Makarewicz
Jan
J