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Curtiss, L. A.; Halley, J. W.; Hautman, J.; Rahman, A. J. Chem. Phys. 1987, 86, 2319. In a detailed study by these authors, it is observed that the use of such a potential function for the ion-water and the Toukan-Rahman model for water-water interactions leads to a physically correct solution structure in simulations with isolated ions.
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1842385298
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note
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2′ with the ion-ion axis (i.e., the one having the smallest value of θ and θ′).
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16
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0028461824
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For a discussion of the fluctuations in the coordination shells of these complexes, see: Kneifel, C. L.; Newton, M. D.; Friedman, H. L. J. Mol. Liquids 1994, 60, 107-145.
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Friedman, H.L.3
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