Monte Carlo simulation of (H2O)8: Evidence for a low-energy S4 structure and characterization of the solid ↔ liquid transition

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Abstract
It is found that (H2O)8 possesses two nearly isoenergetic structures, one with D2d and the other with S4 symmetry, and that the (H2O)8 cluster undergoes a transition between a ‘‘solidlike’’ phase (dominated by the S4 and D2d structures) and ‘‘liquidlike’’ phase at a temperature near 119 K.