Proton solvation and proton mobility are both subjects of great interest in chemistry and
biology. Here we have studied the hydration shells of H3O+ at temperatures ranging from
260 to 340 K using the multistate empirical valence-bond methodology (MS-EVB2). We have
calculated the radial distribution functions for the protonium and its solvation shells.
Furthermore, we have determined the Gibbs energy and the enthalpy for hydrogen bonds
donated or accepted by the first two solvation shells, in comparison to bulk water. We find …