The chlorobenzene-argon ground state intermolecular potential energy surface

Using the coupled cluster singles and doubles including connected triple excitations model with the augmented correlation consistent polarized valence:. double, C basis. set extended with. a set of 3s3p2d1f1g midbond functions, we evaluate the ground state intermolecular potential energy surface of the chlorobenzene-argon, van der Waals, complex. The minima of 420 cm(-1) are characterized by Ar atom position vectors of the length 3.583 Angstrom, forming an angle of 9.87degrees with respect to the axis perpendicular to the chlorobenzene plane. These results are compared to those obtained for similar complexes and to the experimental data available. From the potential the three-dimensional vibrational eigenfunctions and eigenvalues are calculated and the results allow to correct and. complete the experimental assignment. (C) 2004 American Institute of Physics.