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

作者信息

Abascal Jose L F, Vega C

机构信息

Departamento de Química Física, Facultad de Ciencias Químicas, Universidad Complutense, 28040 Madrid, Spain.

出版信息

Phys Chem Chem Phys. 2007 Jun 14;9(22):2775-8. doi: 10.1039/b703873a. Epub 2007 May 3.

Abstract

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.

摘要

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