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 , 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−1. Higher levels are a combination of stretching and bending excitation, corresponding wavefunctions show delocalized features. The e component of nvdw=0, K=1 level strongly perturbs with nvdw=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.