Intermolecular potential energy surfaces from electron gas methods. III. Angle, distance, and vibrational dependence of the Ar–CO interaction

Abstract

Angle, distance, and vibrational coordinate dependent Ar–CO intermolecular potentials, suitable for studies of rotationally and vibrationally inelastic Ar–CO collisions, are presented. The short range repulsive interaction is calculated using the electron gas model and tested against accurate ab initio SCF results at a few points; agreement is very good. Semiempirical van der Waals coefficients C6 through C8 for the long range attractive interaction of CO with He, Ne, Ar, Kr, and Xe are also determined. The resulting long and short range potentials are joined together in two different ways to give complete potentials which are smooth and reasonable everywhere and give second virial coefficients in excellent agreement with experiment.