Hydration of highly charged ions

被引：45

作者：

Hofer, Thomas S. ^{[1
]}

Weiss, Alexander K. H. ^{[1
]}

Randolf, Bernhard R. ^{[1
]}

Rode, Bernd M. ^{[1
]}

机构：

[1] Univ Innsbruck, Theoret Chem Div, Inst Gen Inorgan & Theoret Chem, A-6020 Innsbruck, Austria

来源：

CHEMICAL PHYSICS LETTERS | 2011年 / 512卷 / 4-6期

基金：

奥地利科学基金会;

关键词：

MOLECULAR-DYNAMICS SIMULATIONS; QMCF MD SIMULATION; AQUEOUS-SOLUTION; LIQUID WATER; QM/MM; HYDROLYSIS; AL(III); DENSITY; FORCE;

D O I：

10.1016/j.cplett.2011.05.060

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：

Based on a series of ab initio quantum mechanical charge field molecular dynamics (QMCF MD) simulations, the broad spectrum of structural and dynamical properties of hydrates of trivalent and tetravalent ions is presented, ranging from extreme inertness to immediate hydrolysis. Main group and transition metal ions representative for different parts of the periodic system are treated, as are 2 threefold negatively charged anions. The results show that simple predictions of the properties of the hydrates appear impossible and that an accurate quantum mechanical simulation in cooperation with sophisticated experimental investigations seems the only way to obtain conclusive results. (C) 2011 Elsevier B.V. All rights reserved.

引用

页码：139 / 145

页数：7

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