Special pair dance and partner selection: elementary steps in proton transport in liquid water

Different multistate generalizations of a two-state (EVB) model for proton hopping between water molecules are used for analyzing the proton transfer (PT) mechanism in liquid water. The transition in real time is monitored, which has shown how the average structure is converted to a distorted [H.sub.5][O.sub.2.sup.+] cation constituting the transitional complex for proton hopping between water molecules.