Vibrational states of LiCN calculated from an ab initio potential energy surface

A high-level ab initio potential energy surface has been calculated for the LiCN molecule. Two linear and one T-shaped minimum energy structures have been found. The linear isocyanide structure of LiCN is the global minimum. The energies of the lowest vibrational states have been predicted and their interaction with the rotational motion has been studied. The molecule is extremely non-rigid.