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Structure and Energetics of the Hydronium Hydration Shells Omer Markovitch and Noam Agmon*
 

Summary: Structure and Energetics of the Hydronium Hydration Shells
Omer Markovitch and Noam Agmon*
Department of Physical Chemistry and the Fritz Haber Research Center, The Hebrew UniVersity,
Jerusalem 91904, Israel
ReceiVed: December 27, 2006; In Final Form: February 12, 2007
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 systematic bond-energy differences that appear to agree with a recent IR study on proton hydration.
Implications of our results to various proton mobility mechanisms are discussed.
Introduction
Proton solvation and proton mobility are a subject of renewed
interest.1,2 In bulk liquid water they are connected because the
hydrogen-bond (HB) network solvating the hydronium (H3O+)
is thought to determine the rate of proton mobility (PM). Thus
far, most discussions of proton solvation in liquid water have
concentrated on the two limiting structure, the "Eigen"3 (H3O+)
and "Zundel"4 (H5O2

  

Source: Agmon, Noam - Institute of Chemistry, Hebrew University of Jerusalem

 

Collections: Chemistry