Abstract
Using a combinatory optimization method based on discrete models of intermolecular interaction, the classes of optimal configurations in polyhedral water clusters have been calculated. By means of calculations with various pair potentials an essential advantage in energy of discretely optimized configurations is ascertained. The effect of the dipole moment of clusters on their energy is studied.
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Original Russian Text Copyright © 2006 by M. V. Kirov
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Translated from Zhurnal Strukturnoi Khimii, Vol. 47, No. 4, pp. 708–714, May–June, 2006.
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Kirov, M.V. Energy optimization of water polyhedra. II. Classification of optimal configurations in clusters from a cube up to fullerene. J Struct Chem 47, 691–698 (2006). https://doi.org/10.1007/s10947-006-0357-x
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DOI: https://doi.org/10.1007/s10947-006-0357-x