Predicted rovibrational structure of the Ne-LiH complex based on an ab initio potential

The rovibrational structure of the Ne-LiH (v = 0) complex is predicted on the ab initio potential energy surface of Xie et al. [Lu Yuhui, Xie Daiqian, Yang Minghui, Yan Guosen, Chem. Phys. Lett. 327 (2000) 305] 61 bound rovibrational states are found. By virtue of the shape of wavefunction and the average < K >, the corresponding assignments for these energy levels are made. The ground vibrational energy is - 102.53 cm(-1), and the zero-point energy is 103.60 cm(-1). The first excited vibrational energy level essentially belongs to stretching mode with frequency of 63.85 cm-'. Higher levels are a combination of stretching and bending excitation, corresponding wavefunctions show delocalized features. The e component of n(vdw) = 0, K = 1 level strongly perturbs with n(vdw) = 1, K= 0 level, especially at J=5. The position order of perturbational state-pairs will change after perturbation when J varies from 4 to 6. The predicted infrared spectrum for this complex mainly contains an intense band of transition of n'= 0, k'= 0 <- n" = 0, k" = 0 and a relatively weak band of n' = 0, k'= 1 <- n" = 0, k" = 0. (c) 2005 Published by Elsevier B.V.