Quantum mechanical simulation studies of molecular vibrations and dynamics of oxo-anions in water

被引：36

作者：

Pribil, Andreas B. ^{[1
]}

Hofer, Thomas S. ^{[1
]}

Vchirawongkwin, Viwat ^{[2
]}

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

[2] Chulalongkorn Univ, Dept Chem, Fac Sci, Bangkok 10330, Thailand

来源：

CHEMICAL PHYSICS | 2008年 / 346卷 / 1-3期

基金：

奥地利科学基金会;

关键词：

perchlorate; sulphate; phosphate; aqueous solutions; oxo-anions; ab initio QMCF-MD; VACF;

D O I：

10.1016/j.chemphys.2008.02.045

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：

QMCF-MD simulations of phosphate, sulphate and perchlorate ions in aqueous solution were performed to study the anions' librational and vibrational motions. The obtained normal modes of the tetrahedral anions are in good agreement with experimental data. The simulations also give a detailed insight into the dynamics of the these three anions in aqueous solution, in particular into ligand exchange processes and spatial distribution of water hydrogen atoms binding to the anions' oxygens. (C) 2008 Elsevier B.V. All rights reserved.

引用

页码：182 / 185

页数：4

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