Theoretical studies for the potential energy surface and rovibrational spectra of Ne–HCN

Abstract

The intermolecular potential energy surface of Ne–HCN has been computed by using Møller–Plesset perturbation theory at the fourth-order approximations with a large basis set containing bond functions. The global minimum with a well depth of −61.06 cm −1 has been found for the linear Ne–HCN geometry with the distance between the Ne atom and the center of mass of the HCN molecule being equal to 4.24 Å. The rovibrational energy levels were then calculated. It was found that the ab initio potential supports 12 Σ vibrational bound states and the calculated rotational transitions are in good agreement with the available experimental data.