Interaction of N2 with Kr: Potential energy surface and bound states

The first ab initio potential energy surface of the Kr–N2 complex is developed using CCSD(T) method. A mixed basis sets, aug-cc-pVQZ for the C and O atom, and aug-cc-pVQZ-PP for the Kr atom, with an additional (3s3p2d2f1g) set of midbond functions are used. The potential has a minimum of −111.79 cm−1 with Re = 7.30a0 at T-shaped geometry (θe = 90°). Based on the potential, the bound state energies are calculated up to J = 5 for seven isotopomers of 84Kr–14N2, 86Kr–14N2, 82Kr–15N2, 84Kr–15N2, 86Kr–15N2, 86Kr–14N15N, 84Kr–14N15N complex. Compared with available experimental data, all predicted transition frequencies agree within better than 2% with the experimental results.