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Issue 22, 2007
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The melting point of hexagonal ice (Ih) is strongly dependent on the quadrupole of the water models

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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.

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

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Publication details

The article was received on 27 Mar 2007, accepted on 13 Apr 2007 and first published on 03 May 2007


Article type: Communication
DOI: 10.1039/B703873A
Citation: Phys. Chem. Chem. Phys., 2007,9, 2775-2778
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    The melting point of hexagonal ice (Ih) is strongly dependent on the quadrupole of the water models

    J. L. F. Abascal and C. Vega, Phys. Chem. Chem. Phys., 2007, 9, 2775
    DOI: 10.1039/B703873A

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