A bond-order analysis of the mechanism for hydrated proton mobility in liquid water

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  • Hadas Lapid
    Department of Physical Chemistry and the Fritz Haber Research Center, The Hebrew University, Jerusalem 91904, Israel
  • Noam Agmon
    Department of Physical Chemistry and the Fritz Haber Research Center, The Hebrew University, Jerusalem 91904, Israel
  • Matt K. Petersen
    Department of Chemistry and the Center for Biophysical Modeling and Simulation, University of Utah, Salt Lake City, Utah 84112-0850
  • Gregory A. Voth
    Department of Chemistry and the Center for Biophysical Modeling and Simulation, University of Utah, Salt Lake City, Utah 84112-0850

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<jats:p>Bond-order analysis is introduced to facilitate the study of cooperative many-molecule effects on proton mobility in liquid water, as simulated using the multistate empirical valence-bond methodology. We calculate the temperature dependence for proton mobility and the total effective bond orders in the first two solvation shells surrounding the H5O2+ proton-transferring complex. We find that proton-hopping between adjacent water molecules proceeds via this intermediate, but couples to hydrogen-bond dynamics in larger water clusters than previously anticipated. A two-color classification of these hydrogen bonds leads to an extended mechanism for proton mobility.</jats:p>

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