The rovibrational structure of the Kr–HF complex from an ab initio interaction potential

The first high quality potential energy surface for the Kr–HF complex is calculated with the CCSD(T) method and avqz+33221 basis set. A mixed basis sets, aug-cc-pVQZ for the H and F atom, and aug-cc-pVQZ-PP for the Kr atom, with an additional (3s3p2d2f1g) set of midbond functions are used. It is found that there are two minima on the potential. The global minimum is located at Re = 6.70a0 and θe = 180° with well depth −252.3537 cm−1. The shallower minimum is −106.1783 cm−1 located at R = 6.65a0 and θ = 0°. We also calculate the bound states of Kr–HF complex. The theoretical spectroscopic constants agree with experimental counterparts.