The melting point of hexagonal ice (Ih) is strongly dependent on the quadrupole of the water models |
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Authors: | Abascal Jose L F Vega C |
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Affiliation: | Departamento de Química Física, Facultad de Ciencias Químicas, Universidad Complutense, 28040 Madrid, Spain. |
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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. |
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