AB INITIO POTENTIAL ENERGY SURFACE AND PREDICTED ROVIBRATIONAL SPECTRA FOR THE Kr-N2O COMPLEX

The potential energy surface for the Kr-N2O complex is calculated using the coupled-cluster singles and doubles with noniterative inclusion of connected triples [CCSD(T)] with a large basis set including midpoint bond functions. The interaction energies are obtained by the supermolecular approach with the full counterpoise correction for the basis set superposition error. The CCSD(T) potential is found to have two minima corresponding to the T-shaped and linear Kr-ONN structures. The geometry for the T-shaped configuration is very close to the experimental results. The two-dimensional discrete variable representation method is applied to calculate the rovibrational energy levels with N2O at its ground and nu(3) excited states. The calculated transition frequencies and spectroscopic constants are in good agreement with the observed values.