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

被引：31

作者：

Abascal, Jose L. F. ^{[1
]}

Vega, C. ^{[1
]}

机构：

[1] Univ Complutense, Fac Ciencias Quim, Dept Quim Fis, E-28040 Madrid, Spain

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2007年 / 9卷 / 22期

关键词：

D O I：

10.1039/b703873a

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页码：2775 / 2778

页数：4

共 32 条

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