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.