Ground state benzene–argon intermolecular potential energy surface

Abstract

A highly accurate ab initio intermolecular potential energy surface for the benzene–argon van der Waals complex is evaluated using the coupled cluster singles and doubles model including connected triple excitations [CCSD(T)] model with an augmented correlation consistent polarized valence double zeta basis set extended with midbond functions. The vibrational energy levels obtained by full three-dimensional dynamical calculations are in excellent agreement with the available experimental data.