The potential energy minima of nH2O (n=4,8...,24) in relation to their hydrogen bond cycles

03 October 2022, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


Hydrogen bonded water has a multitude of possible configurations and energies. By treating networks of hydrogen bonded water molecules as directed graphs, and by using a program for reversing cycles in the graphs, significant portions of the energy terrain can be systematically mapped out with relative ease. Configurations that are mutual cycle reversals of each other, or hydrogen bonding families, are observed to have similar energies. Therefore, in the determination of the lowest energy configuration, it would be sufficient to find one member of its hydrogen bonding family.


hydrogen bonds
directed graphs

Supplementary materials

SUPPLEMENT TO: The potential energy minima of nH2O (n=4,8...,24) in relation to their hydrogen bond cycles
Explanation of the terms "cycle", "cycle reversal", "signature", "ledger", "family", "parent" and "child proto-PCM".

Supplementary weblinks


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