The Role of Proton‐Proton Interactions in Proton Transfer Processes in Ice and Water

Abstract

AbstractThe dynamics of the hydrated proton complex is studied by means of a semiempirical model involving effective one‐proton potentials and two‐body repulsions for protons in neighboring H‐bonds. Protonic Hartree states are calculated for the H21O+10 complex in an ice‐like conformation. Proton‐proton correlation is studied by a selective CI treatment giving rise to low lying proton transfer states which may play a key role in the proton transfer processes in water and ice. The couplings of the collective protonic states to local modes are discussed and a new mechanism for proton mobility in water is described in detail.