-
- 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
説明
<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>
収録刊行物
-
- The Journal of Chemical Physics
-
The Journal of Chemical Physics 122 (1), 014506-, 2004-12-14
AIP Publishing