An ab initio potential energy surface and infrared spectra for Kr–N2O in the v3 stretching region of N2O

Abstract

A three-dimensional ab initio potential energy surface of the Kr–N2O complex was calculated using the CCSD(T) method and avqz-pp+33221 basis set. The potential includes explicit dependence on the v3 stretching coordinate of the N2O molecule. The potential energy surface is characterized by a near T-shaped minimum. The global minimum locates at R=6.70a0 and θ=96.00° with a depth of −270.29cm−1. Using the fitted potential energy surface, we have calculated bound energy levels of the Kr–N2O complexes. The resulting the potential provides a good representation of the experimental data.