Ab initio potential energy surface and bound states of the Ar-BH complex

A new potential energy surface for Ar-BH complex is calculated by CCSD(T) method. Mixed basis sets, aug-cc-pVQZ for the H, B and Ar atom with an additional (3s3p2d2f1g) set of midbond functions are used. There are two minima on the potential. The global minimum with energy −178.51 cm−1 is found for a skew T-shaped geometry with R = 6.40a0 and θ = 75.5°. The shallower minimum is located at R = 8.15a0 and θ = 180° with well depth −75.98 cm−1. Based on the potential, the bound state energies are calculated for the Ar-BH complex and the predicted spectroscopic constants are also present.

Graphical abstractThe two-dimensional interaction potential energy surface of the Ar-BH complex is developed by CCSD(T) method.Download high-res image (41KB)Download full-size imageHighlights► The two-dimensional interaction potential energy surface of theAr-BH complex is calculated. ► The method is CCSD(T). ► The transition frequencies is predicted.