Structural and dynamical properties of Bi3+ in water

被引：13
|
作者：
Durdagi, S [1 ]
Hofer, TS [1 ]
Randolf, BR [1 ]
Rode, BM [1 ]
机构：
[1] Univ Innsbruck, Dept Theoret Chem, Inst Gen Inorgan & Theoret Chem, A-6020 Innsbruck, Austria
来源：
CHEMICAL PHYSICS LETTERS | 2005年 / 406卷 / 1-3期
基金：
奥地利科学基金会;
关键词：
D O I：
10.1016/j.cplett.2005.02.082
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：
A molecular dynamics simulation employing three-body corrected pair potentials to describe the ion-water interaction has been performed to investigate the structural and dynamical properties of Bi(III) in dilute aqueous solution. A first shell hydration complex forming a tri-capped trigonal prism was observed. The second shell consists in average of 21 water molecules, the mean ligand residence time of the second shell was evaluated as 8.5 ps. (c) 2005 Elsevier B.V. All rights reserved.
引用
收藏
页码：20 / 23
页数：4
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