| | |
Summary: SUPPORTING ONLINE MATERIAL:
Structure and Energetics of the Hydronium Hydration Shells
Omer Markovitch and Noam Agmon
One of several motivations for calculating HB strengths in the hydronium
solvation shells is their inherent connection with mechanisms proposed for proton
mobility in liquid water. Recent mechanisms focus on the role of the A1 bond in the
Grotthuss mechanism (4,6,10,11). In the "Eigen-to-Zundel-to-Eigen" (EZE) model (4),
cleavage of an A1 bond on the acceptor side converts an H3O+
cation into H5O2
+
. Then
formation of another A1 bond on the donor side completes the transformation. In the
"Zundel-to-Zundel" (ZZ) model, possibly first depicted in the ab-initio molecular
dynamics trajectory of Ref. (10), analogous HB cleavage/formation events drive a
double-proton-transfer which converts directly one Zundel cation into another.
ZZ mechanismZZ mechanism
EZE mechanismEZE mechanism
A1A1
A1A1
A1A1
|
