The first ab initio potential energy surface and predicted infrared spectra for Xe–N2O in the v3 stretching region of N2O

Abstract

The first three-dimensional ab initio potential energy surface of the Xe–N2O complex was calculated using the coupled cluster single and double with noniterative treatment of triple excitations [CCSD(T)] level with a large basis set containing bond functions. The potential includes explicit dependence on the v3 stretching coordinate of the N2O molecule. The potential is characterized by a near T-shaped minimum. The global minimum is located at R=7.05a0 and θ=94.50° with a depth of −302.99cm−1. Dynamical calculations are performed to determine the bound state energies. The theoretical results are all in good agreement with the experimental counterparts.