|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|
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.