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Autoionization in Liquid Water
| Citations: | 3 - 0 self |
BibTeX
@MISC{Christoph_autoionizationin,
author = {Phillip Geissler Christoph and Christoph Dellago and David Ch and Jürg Hutter and Michele Parrinello},
title = {Autoionization in Liquid Water},
year = {}
}
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Abstract
s intermediate state. Eigen and De Maeyer further conjectured a microscopic mechanism by which this state is accessed. In doing so, they recognized that the important coordinates for chemistry in liquid water differ from those appropriate for gas phase reactions. Specifically, they imagined that dissociation of a water molecule is driven by rearrangement of solvating water molecules. In this picture, the transition state involves specific solvation structures and hydrogen bond patterns that accommodate hydronium and hydroxide ions. But even today, the microscopic motions of the system as it crosses such a transition state, on the subpicosecond time scale consistent with Eigen and De Maeyer's kinetic model, cannot be resolved experimentally. Until now, therefore, the role of solvent fluctuations in autoionization has not been demonstrated, nor have its molecular details been determined. Molecular dynamics simulations would seem well-suited to explore atomic motions on the time scale of
Keyphrases
liquid water water molecule de maeyer transition state gas phase reaction liquid water differ molecular detail molecular dynamic simulation hydrogen bond pattern solvent fluctuation time scale atomic motion important coordinate kinetic model subpicosecond time hydroxide ion intermediate state specific solvation structure microscopic motion microscopic mechanism
