An ab initio potential energy surface of Ne–LiH

The intermolecular potential energy surface for Ne–LiH is calculated using the fourth-order Møller–Plesset perturbation approach with a large basis set consisting of the midpoint bond function set 3s3p2d. Two local potential minima are found to be located at the linear Ne–LiH (θ=180°) and Ne–HLi (θ=0°) geometry. The MP2 potential is also calculated to check the convergence of the potential. In addition, the vibrational energy levels are calculated using the vibrational SCF-CI method. Both MP2 and MP4 potentials support three bound vibrational states for the Ne–LiH system.