Chemistry Reference
In-Depth Information
HYDROGEN-BOND TOPOLOGY AND PROTON
ORDERING IN ICE AND WATER CLUSTERS
SHERWIN J. SINGER AND CHRIS KNIGHT
Department of Chemistry, Ohio State University, Columbus, OH
CONTENTS
I. Introduction: Hydrogen-Bond Connectivity and Physical Properties
II. Hydrogen-Bond Order-Disorder Transitions in Ice
A. The Statistical Mechanics of Hydrogen-Bond Order-Disorder Transitions in Ice
B. Energetics of H-Bond Arrangements in Ice
1. Empirical Potentials
2. Ab Initio Methods
3. Outlook
C. Tensorial Combinations of Hydrogen-Bond Variables: Graph Invariants and
Higher-Order Functions
1. Informal Introduction to Oriented Graphs and Graph Invariants
2. Graph Invariants via Space Group Projection Operators
3. An Illustration for Square Ice
III. Analysis of the Hydrogen-Bond Order-Disorder in Ice
A. Ice Ih/XI
B. Ice VII/VIII
1. Ice VII/VIII Transition
2. Site Disorder in Ice VII
C. Ice III/IX
D. Ice V/XIII
E. Ice VI/XV
F. Ice XII/XIV
G. Hydrogen-Bond Order-Disorder at the Surface of Ice
IV. Enumeration of Hydrogen-Bond Configurations
V. Water Clusters
VI. Defects
VII. Conclusion
Acknowledgments
References
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