Abascal Jose L F, Vega C
Departamento de Química Física, Facultad de Ciencias Químicas, Universidad Complutense, 28040 Madrid, Spain.
Phys Chem Chem Phys. 2007 Jun 14;9(22):2775-8. doi: 10.1039/b703873a. Epub 2007 May 3.
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.