一种用于研究水溶液中锌（II）结构与动力学的扩展从头算量子力学/分子力学分子动力学方法。

An extended ab initio QM/MM MD approach to structure and dynamics of Zn(II) in aqueous solution.

作者信息

Fatmi M Qaiser, Hofer Thomas S, Randolf Bernhard R, Rode Bernd M

机构信息

Theoretical Chemistry Division, Institute of General, Inorganic and Theoretical Chemistry, University of Innsbruck, Innrain 52a, A-6020 Innsbruck, Austria.

出版信息

J Chem Phys. 2005 Aug 1;123(5):054514. doi: 10.1063/1.1996575.

DOI:10.1063/1.1996575

PMID:16108676

Abstract

Structural and dynamical properties of Zn(II) in aqueous solution were investigated, based on an ab initio quantum mechanical/molecular mechanical (QM/MM) molecular dynamics simulation at double-zeta Hartree-Fock quantum mechanical level including the first and second hydration shells into the QM region. The inclusion of the second shell in the QM region resulted in significant changes in the properties of the hydrate. The first shell coordination number was found to be 6, the second shell consists of approximately 14 water molecules. The structural properties were determined in terms of RDF, ADF, tilt and theta angle distributions, while dynamics were characterized by mean ligand residence times, ion-ligand stretching frequencies and the vibrational and librational motions of water ligands.

摘要

基于双ζ哈特里-福克量子力学水平的从头算量子力学/分子力学（QM/MM）分子动力学模拟，研究了水溶液中Zn(II)的结构和动力学性质，该模拟将第一和第二水合层纳入QM区域。将第二水合层纳入QM区域导致水合物性质发生显著变化。发现第一水合层的配位数为6，第二水合层由大约14个水分子组成。通过径向分布函数（RDF）、角分布函数（ADF）、倾斜角和θ角分布确定结构性质，而动力学则通过平均配体停留时间、离子-配体伸缩频率以及水配体的振动和平动运动来表征。