An ab initio investigation of the He–H2O complex

We determined the potential energy surface (PES) of the He–H2O complex by means of Coupled-Cluster, Møller–Plesset, and valence bond calculations. The main features of the different PES are discussed and compared to previous literature results. We determined the rotovibrational structure of the complex under the assumption that the water molecule rotates freely. Whatever the computational scheme, the complex is predicted to have a single bound vibrational state and three rotational excitations.