The Jahn-Teller effect of the Ag2+ ion in aqueous solution:: A hybrid ab initio quantum mechanical/molecular mechanical molecular dynamics simulation

被引：4

作者：

Kritayakornupong, Chinapong ^{[1
]}

机构：

[1] King Mongkuts Univ Technol Thonburi, Dept Chem, Fac Sci, Bangkok 10140, Thailand

来源：

CHEMICAL PHYSICS LETTERS | 2008年 / 455卷 / 4-6期

关键词：

D O I：

10.1016/j.cplett.2008.02.103

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：

A hybrid ab initio quantum mechanical/molecular mechanical (QM/MM) molecular dynamics simulation has been performed for determining structural and dynamical properties of the Ag2+ ion in aqueous solution. A fast dynamical Jahn-Teller distortion of an octahedral [Ag(H2O)(6)](2+) complex is visible in the QM/MM simulation. Structural properties are discussed in terms of radial distribution functions, coordination numbers, and various angular distributions. The mean residence time of 7.0 ps is estimated for the ligand exchange processes in the second hydration shell of Ag2+. This value is almost identical to that observed for Cr2+, but it is slightly lower than that in the case of Cu2+. (C) 2008 Elsevier B.V. All rights reserved.

引用

页码：207 / 212

页数：6

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