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 Angstrom from the fluorobenzene center of mass and at an angle of 6.33degrees 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. (C) 2004 American Institute of Physics.