Abstract
The free energy, internal energy and entropy for water clusters of 8 and 64 molecules have been calculated using the Monte Carlo method and both the Lie-Clementi (C-XII) and Stillinger (ST2) potential functions. Detailed structural data for a cluster of 64 water molecules was also obtained by averaging over a large number of configurations. Average dipole orientations and radial density distributions indicated that individual water molecules were not particularly restricted to fixed orientations and that general ordering tendencies were small.
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