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