Germanium(II) in water: An unusual hydration structure results of a QMCF MD simulation

被引：14

作者：

Azam, S. Sikander ^{[1
]}

Hofer, Thomas S. ^{[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 | 2009年 / 470卷 / 1-3期

关键词：

MOLECULAR-DYNAMICS SIMULATION; DILUTE AQUEOUS-SOLUTION; ION; METAL; DIFFRACTION; EXCHANGE; FORCE;

D O I：

10.1016/j.cplett.2009.01.041

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：

Quantum mechanical charge field (QMCF) molecular dynamics (MD) simulations including first and second hydration shell in the QM region have been performed to describe structural and dynamical properties of Ge(II) in water. The first and second hydration shells were treated by ab initio quantum mechanics at restricted Hartree-Fock (RHF) level. The radial distribution function (RDF) showed the maximum probability of the Ge-O bond length at 2.04 angstrom, accompanied by an extended first shell located at similar to 2.8 angstrom. A uniquely distorted hydration structure with two tri-pyramidal substructures provides a new basis for the interpretation of the kinetic properties of germanium(II) complexes. (C) 2009 Elsevier B.V. All rights reserved.

引用

页码：85 / 89

页数：5

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[1] Exploratory orientation data analysis with ω sections [J].