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Special Pair Dance and Partner Selection: Elementary Steps in Proton Transport in Liquid Water
 

Summary: Special Pair Dance and Partner Selection: Elementary Steps in Proton Transport in
Liquid Water
Omer Markovitch,,# Hanning Chen, Sergei Izvekov, Francesco Paesani, Gregory A. Voth,
and Noam Agmon*,
Institute of Chemistry and the Fritz Haber Research Center, The Hebrew UniVersity of Jerusalem,
Jerusalem 91904, Israel, and the Department of Chemistry and the Henry Eyring Center for Theoretical
Chemistry, UniVersity of Utah, Salt Lake City, Utah 84112-0850
ReceiVed: May 07, 2008
Conditional and time-dependent radial distribution functions reveal the details of the water structure surrounding
the hydronium during the proton mobility process. Using this methodology for classical multistate empirical
valence bond (MS-EVB) and ab initio molecular dynamics trajectories, as well as quantal MS-EVB trajectories,
we supply statistical proof that proton hops in liquid water occur by a transition from the H3O+
[3H2O] Eigen-
complex, via the H5O2
+
Zundel-complex, to a H3O+
[3H2O] centered on a neighboring water molecule. In the
"resting period" before a transition, there is a distorted hydronium with one of its water ligands at a shorter
distance and another at a longer distance than average. The identity of this "special partner" interchanges
rapidly within the three first-shell water ligands. This is coupled to cleavage of an acceptor-type hydrogen

  

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

 

Collections: Chemistry