Molecular dynamics simulation of Fe2+(aq) and Fe3+(aq)

被引：39

作者：

Amira, S

Spångberg, D

Probst, M

Hermansson, K

机构：

[1] Uppsala Univ, Angstrom Lab, S-75121 Uppsala, Sweden

[2] Leopold Franzens Univ, Inst Ionenphys, A-6020 Innsbruck, Austria

来源：

JOURNAL OF PHYSICAL CHEMISTRY B | 2004年 / 108卷 / 01期

关键词：

D O I：

10.1021/jp034855k

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 simulations of single-ion Fe2+(aq) and Fe3+(aq) solutions have been performed with two rigid-water models (SPC and SPC/E) and a newly constructed SPC-based flexible-water model (SPC+CCL). The SPC+CCL water model in combination with effective Fe2+ and Fe3+ ion-water potentials manages to reproduce many experimental structural and dynamical properties of the solutions. Special attention is given to the large ion-induced frequency shifts of the OH stretching bands, which are also well reproduced by the SPC+CCL model.

引用

页码：496 / 502

页数：7

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