Abstract
Empirical pair potentials of water that take into account the contribution of the OH nonelectrostatic interaction in the hydrogen bond are considered. The effects of this contribution on the radial distribution functions derived by computer simulation are analyzed. Model potentials have been obtained for which the height and position of the first and second peaks of the oxygen-oxygen radial distribution function are comparable with experimental data.
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Original Russian Text Copyright © 2004 by A. V. Borovkov, M. L. Antipova, V. E. Petrenko, and Yu. M. Kessler
Translated from Zhurnal Strukturnoi Khimii, Vol. 45, No. 4, pp. 678–682, July–August, 2004.
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Borovkov, A.V., Antipova, M.L., Petrenko, V.E. et al. Hydrogen bonding contribution to the water pair interaction potential: Effects on the model liquid structure. J Struct Chem 45, 643–647 (2004). https://doi.org/10.1007/s10947-005-0039-0
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DOI: https://doi.org/10.1007/s10947-005-0039-0