engleski

An efficient method to enumerate topologically distinct clusters of hydrogen-boding in water molecules

Prior to any thermodynamics studies of water clusters, one has to known all possible patterns of their hydrogen bondings. Recently, Miyake and Aida have developed directed graph model which generates all possible topological distinct hydrogen-bonded clusters. Here, a new method for generating such clusters is developed which is much faster then the method of Miyake and Aida. The results are given for all clusters with up to 12 water molecules.

water clusters; hydrogen bondings; graphs of clusters

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