Title | A Bond-order Analysis of the Mechanism for Hydrated Proton Mobility in Liquid Water |
Publication Type | Journal Article |
Year of Publication | 2005 |
Authors | Lapid, H, Agmon, N, Petersen, MK, Voth, GA |
Journal | J Chem Phys |
Volume | 122 |
Pagination | 14506 |
Abstract | 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 H(5)O(2) (+) 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. |
DOI | 10.1063/1.1814973 |