Molecular dynamics study of the structure and dynamics of Zn2+ ion in water

被引：26

作者：

Arab, M ^{[1
]}

Bougeard, D ^{[1
]}

Smirnov, KS ^{[1
]}

机构：

[1] Univ Sci & Tech Lille Flandres Artois, Ctr Edudes & Rech Lasers & Applicat, CNRS, UMR 8516,Lab Spectrochim Infrarouge & Raman, F-59655 Villeneuve Dascq, France

来源：

CHEMICAL PHYSICS LETTERS | 2003年 / 379卷 / 3-4期

关键词：

D O I：

10.1016/S0009-2614(03)01252-1

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：

Molecular dynamics calculations of hydrated zinc ion show the formation of a stable octahedral hydration shell around the Zn2+ ion. The OH bond lengths in the octahedral molecules are longer than outside the shell by 0.02 Angstrom and correspondingly the OH stretching modes are shifted downwards by about 270 cm(-1). The density of vibrational states is analysed in terms of motions of the building entities and a description of the dynamics of Zn(H2O)(6)(2+) octahedron is proposed. The modelling results compare very satisfactory with available experimental data. (C) 2003 Elsevier B.V. All rights reserved.

引用

页码：268 / 276

页数：9

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