Quantum chemical study of the molecular dynamics of hydrated Li+ And Be2+ cations

Molecular dynamics simulations of clusters of Li+ and Be2+ cations with up to 12 water molecules were performed calculating the particle trajectories using Hartree–Fock-derived forces. It was found that independent of the starting configuration tetrahedral clusters are obtained in less than 1 ps. Only for Li+ clusters, transition states with five and three water molecules are found. We discuss the structures of the clusters and the vibrational dynamics of the water molecules and compare them with other ab initio simulations, with simulations using analytical potential functions, and with static calculations. Water-dissociation (hydrogen transfer) reactions which take place at elevated temperatures were investigated.