On the influence of the ionic charge on the mean force potential of ion-pairs in water

被引：14

作者：

Guardia, E ^{[1
]}

Padro, JA ^{[1
]}

机构：

[1] UNIV BARCELONA,DEPT FIS FONAMENTAL,E-08028 BARCELONA,SPAIN

来源：

JOURNAL OF CHEMICAL PHYSICS | 1996年 / 104卷 / 18期

关键词：

D O I：

10.1063/1.471434

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：

Mean force potentials [W(r)] for the Na2+-Cl- and Na2+-Na2+ ion-pairs in water are calculated in order to investigate the effects of the cation electric charge on the ion-pair association. The constrained molecular dynamics Simulation method is used. W(r) for Na2+-Cl- shows two minima corresponding to the contact and solvent-separated ion pairs with dissociation-association barriers which are markedly higher than those for Na+-Cl-. Unlike for Na+-Na+, W(r) for Na2+-Na2+ does not show any noticeable minimum. (C) 1996 American Institute of Physics.

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收藏

页码：7219 / 7222

页数：4

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