Chemical Physics Letters, Vol.327, No.5-6, 305-313, 2000
An ab initio potential energy surface of Ne-LiH
The intermolecular potential energy surface for Ne-LiH is calculated using the fourth-order Moller-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 (theta = 180 degrees) and Ne-HLi (theta = 0 degrees) 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.