The melting point of hexagonal ice (Ih) is strongly dependent on the quadrupole of the water models.
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.
Abascal
Jose L F
JL
Departamento de Química Física, Facultad de Ciencias Químicas, Universidad Complutense, 28040 Madrid, Spain.
Vega
C
C
D003198:Computer Simulation; D007053:Ice; D008956:Models, Chemical; D008958:Models, Molecular; D044367:Phase Transition; D044366:Transition Temperature; D014867:Water / Q000737:chemistry
D007053:Ice; D014867:Water