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- W2044703078 endingPage "218" @default.
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- W2044703078 abstract "The effect of three-body forces in Monte Carlo studies of protonated hydrates is shown on several properties: clustering energies, coordination number, possibility of exchange of water molecules between the shells, distribution of the water molecules around the oxonium ion, geometry of energetic minima. The main feature is that some geometrical configurations are artificially favoured with additive potentials. This involves qualitative and quantitative effects. The clustering energies for small clusters are not correctly described if the non-additive contribution is not taken into account. Additive potentials favour an easy exchange between water molecules of the first two solvation shells, while such an exchange is only occasional if non-additivity is considered. The distributions of the water molecules around the ion are different with additive and non-additive potentials. This explains, in particular, why additive potentials can lead to erroneous coordination numbers." @default.
- W2044703078 created "2016-06-24" @default.
- W2044703078 creator A5030756412 @default.
- W2044703078 creator A5035423612 @default.
- W2044703078 date "1996-11-01" @default.
- W2044703078 modified "2023-09-25" @default.
- W2044703078 title "Three-body forces effect in Monte Carlo studies of protonated hydrates" @default.
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