Hydration of Mg2+ and its influence on the water hydrogen bonding network via ab initio QMCF MD

被引：18

作者：

Bhattacharjee, Anirban ^{[2
]}

Pribil, Andreas B. ^{[1
]}

Randolf, Bernhard R. ^{[1
]}

Rode, Bernd M. ^{[1
]}

Hofer, Thomas S. ^{[1
]}

机构：

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

[2] Inst Biol Struct JP Ebel, F-38027 Grenoble 1, France

来源：

CHEMICAL PHYSICS LETTERS | 2012年 / 536卷

关键词：

ELECTRONIC POPULATION ANALYSIS; MOLECULAR-DYNAMICS SIMULATION; AQUEOUS-SOLUTION; SHELL STRUCTURE; RAMAN; IONS; FORCE; SCATTERING; AL(III); CA2+;

D O I：

10.1016/j.cplett.2012.03.049

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：

An ab initio quantum mechanical charge field molecular dynamics (QMCF MD) simulation has been carried out in order to obtain detailed insight into the hydration properties of Mg2+. The ion, being a 'kosmotrope', considerably influences the water hydrogen bond network in its vicinity. Certain types of hydrogen bonds are strengthened at the cost of weakening others. The cationic influence on the water hydrogen bonding network have been investigated primarily employing time correlation functions of H-bond dynamics. The frequencies of the MgO6 skeletal normal modes calculated using the normal coordinate analysis shows a close resemblance to the experimental data, thus validating the accuracy of ab initio quantum chemical simulations. (C) 2012 Elsevier B. V. All rights reserved.

引用

页码：39 / 44

页数：6

共 22 条

[1] Structural and Dynamic Aspects of Hydration of HAsO4-2 : An ab initio QMCF MD Simulation
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[9] DFT and direct ab initio MD calculations of the gas hydrate:: Hydrogen molecule trapped in water cluster (H2O)12
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