Tharrington, AN and Jordan, KD
(2003)
Parallel-Tempering Monte Carlo Study of (H<inf>2</inf>O)<inf>n</inf> = 6-9.
Journal of Physical Chemistry A, 107 (38).
7380 - 7389.
ISSN 1089-5639
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Abstract
A theoretical study was performed on water clusters. Parallel-tempering Monte Carlo simulations were used to characterize the finite temperature behavior of the water clusters. The heat capacities, quenched energy distributions, and Landau free energies were calculated to find the nature of the structural transformations that occurred with increasing temperature. Cluster systems were found to be important for computer simulations because their potential energy surfaces possessed large numbers of minima, separated by large potential energy barriers.
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