A three-dimensional potential energy surface and predicted infrared spectra for Kr–N2O in the v 1 stretching region of N2O

Abstract

The three-dimensional ab initio potential energy surface of the Kr–N2O complex was developed at the coupled-cluster single and double with non-iterative treatment of triple excitations [CCSD(T)] level. The potential includes explicit dependence on the symmetric stretching coordinate of the N2O molecule. Two vibrationally averaged potentials with the N2O molecule at both the ground and the first vibrational excited states are generated. Dynamical calculations are performed to determine the bound state energies. The resulting potentials provide a good representation of the experimental data: for 119 infrared transitions of the 84Kr–N2O complex, the root mean square deviation is only about 0.078 cm−1. The predicted rotational constants of the four isotopomers are also in good agreement with their experimental counterparts.