The melting point of hexagonal ice (Ih) is strongly dependent on the quadrupole of the water models.
نویسندگان
چکیده
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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ورودعنوان ژورنال:
- Physical chemistry chemical physics : PCCP
دوره 9 22 شماره
صفحات -
تاریخ انتشار 2007