Three-dimension potential energy surface and rovibrational spectra of the Kr–N2 complex

The first three-dimension potential energy surface of Kr–N2 complex is developed using the CCSD(T) method. The basis sets is aug-cc-pVQZ for the N atom, and aug-cc-pVQZ-PP for Kr atom, with an additional (3s3p2d2f1g) set of midbond functions. For the V 00 surface, there is a single global minimum located in T-shaped geometry. The global minimum energy is −112.0076 cm−1 at R e = 7.30 a 0 and θ e = 90 ∘ . Used the potential, the bound state energies are calculated for seven isotopomers of 84Kr- 14 N 2 , 86Kr- 14 N 2 , 82Kr- 15 N 2 , 84Kr- 15 N 2 , 86Kr- 15 N 2 , 86Kr-14N15N, 84Kr-14N15N complex. Compared with available experimental data, the predicted transition frequencies are in good agreement with the experimental results.