On Ion and Molecular Polarization of Halides in Water

被引：72

作者：

Guardia, Elvira ^{[3
]}

Skarmoutsos, Ioannis ^{[3
]}

Masia, Marco ^{[1
,2
]}

机构：

[1] Univ Sassari, Dipartimento Chim, Sardinian Lab Computat Mat Sci, SLACS INFM CNR, I-07100 Sassari, Italy

[2] INSTM, I-07100 Sassari, Italy

[3] Univ Politecn Cataluna, Dept Fis & Engn Nucl, ES-08034 Barcelona, Spain

来源：

JOURNAL OF CHEMICAL THEORY AND COMPUTATION | 2009年 / 5卷 / 06期

关键词：

AB-INITIO; DYNAMICS; HYDRATION; PSEUDOPOTENTIALS; DIPOLE; ANIONS;

D O I：

10.1021/ct900096n

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：

The high polarizability of halide anions affects, in aqueous solutions, many phenomena ranging from hydrogen bond dynamics to water interfaces' structure. In this Letter dipolar interactions of halides in water are investigated through Car-Parrinello Molecular Dynamics simulations. Contrary to previous studies, a different polarization of first and second hydration shell water molecules is found. The analysis hints that existing classical polarizable force fields lack a description of short-range interactions which causes an overestimation of polarization effects.

引用

页码：1449 / 1453

页数：5

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