Study of the water octamer using the polarization model of molecular interactions

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Abstract
A geometry search was carried out to locate the global energy minimum for (H2O)8, in its full 66 dimensional space of relative configurations. The ’’polarization model’’ was used to represent interactions. The optimal structure uncovered has nine nearly linear hydrogen bonds, and amounts to an aqueous analog of the saturated hydrocarbon bicyclo[2.2.2] octane. This structure is recognizable as a fragment of the hexagonal ice crystal, and thus may be important as a prenucleation cluster for that phase. The zwitterionic form of the octamer was found to have no region of local stability.

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