Chemical Physics Letters, Vol.484, No.4-6, 124-129, 2010
Interaction of N-2 with Kr: Potential energy surface and bound states
The first ab initio potential energy surface of the Kr-N-2 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 R-e = 7.30a(0) at T-shaped geometry (0(e) = 90 degrees). Based on the potential, the bound state energies are calculated up to J = 5 for seven isotopomers of Kr-84-N-14(2), Kr-86-N-14(2), Kr-82-N-15(2), Kr-84-N-15(2), Kr-86-N-15(2), Kr-86-(NN)-N-14-N-15, Kr-84-(NN)-N-14-N-15 complex. Compared with available experimental data, all predicted transition frequencies agree within better than 2% with the experimental results. (C) 2009 Published by Elsevier B.V.