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

Summary: A bond-order analysis of the mechanism for hydrated proton mobility
in liquid water
Hadas Lapid and Noam Agmona)
Department of Physical Chemistry and the Fritz Haber Research Center, The Hebrew University,
Jerusalem 91904, Israel
Matt K. Petersen and Gregory A. Vothb)
Department of Chemistry and the Center for Biophysical Modeling and Simulation, University of Utah,
Salt Lake City, Utah 84112-0850
Received 8 July 2004; accepted 20 September 2004; published online 14 December 2004
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. 2005 American Institute of Physics. DOI: 10.1063/1.1814973
Proton mobility in liquid water has attracted much atten-
tion in the last century,1


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


Collections: Chemistry