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

Hadas Lapid*, Noam Agmon, Matt K. Petersen, Gregory A. Voth

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

231 Scopus citations

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 5O 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.

Original languageEnglish
Article number014506
JournalJournal of Chemical Physics
Volume122
Issue number1
DOIs
StatePublished - 2005

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