4.6 Article

The melting point of hexagonal ice (Ih) is strongly dependent on the quadrupole of the water models

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PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 9, 期 22, 页码 2775-2778

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ROYAL SOC CHEMISTRY
DOI: 10.1039/b703873a

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It is shown that quadrupolar interactions play a determinant role in the melting temperatures of common water models and that there is a simple relationship between the strength of the quadrupolar forces and the position of the negative charge; our conclusion is that acceptable predictions for the melting temperature can only be obtained when the negatively charged site is shifted from the oxygen atom towards the hydrogens.

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