Ab initio potential energy surface and bound states of the Xe–HF complex

Abstract

The two-dimensional potential energy surface for the Xe–HF van der Waals interaction is calculated by the single and double excitation coupled-cluster theory with noniterative treatment of triple excitations [CCSD(T)]. Mixed basis sets, aug-cc-pVQZ for the H and F atom and aug-cc-pVQZ-PP for the Xe atom, with an additional (3 s3 p2 d2 f1 g) set of midbond functions are used. There are two minima on the potential. The global minimum at R e = 7.05 a 0 and θ e = 180 ° with well depth −309.2906 cm −1. The shallower minimum is located at R = 7.00 a 0 and θ = 0 ° . Based on the potential, the predicted transition frequencies are in good agreement with the experimental results.