Ab initio potential energy surface and rovibrational spectra of Ne–N 2O

Abstract

The intermolecular potential energy surface for Ne–N 2O has been calculated using the fourth-order Møller–Plesset (MP4) perturbation theory with a large basis set containing bond functions. The MP4 potential is found to have three minima corresponding to the T-shaped and the linear Ne–ONN and Ne–NNO structures. The geometry for the T-shaped configuration is in good agreement with the experimental values. The rovibrational energy levels are calculated. The calculated results show that the MP4 potential supports 27 and 28 vibrational bound states for 20Ne–N 2O and 22Ne–N 2O complexes, respectively. The calculated transition frequencies are very close to the observed values.