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

Kritayakornupong C

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

机译：水溶液中Ag2 +离子的Jahn-Teller效应：混合从头算量子力学/分子力学的分子动力学模拟

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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.

机译：为了确定水溶液中Ag 2+离子的结构和动力学性质，已经进行了从头开始的量子力学/分子力学（QM / MM）混合分子动力学模拟。在QM / MM模拟中可以看到八面体[Ag（H2O）（6）]（2+）络合物的快速动态Jahn-Teller变形。根据径向分布函数，配位数和各种角度分布来讨论结构特性。在Ag2 +的第二个水合壳中，配体交换过程的平均停留时间估计为7.0 ps。该值几乎与Cr2 +观察到的相同，但比Cu2 +的情况稍低。（C）2008 Elsevier B.V.保留所有权利。

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《Chemical Physics Letters》 |2008年第6期|共6页
作者
Kritayakornupong C;
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RU2+/RU3+ REDOX REACTION; METAL-IONS; ELECTRONIC-STRUCTURE; WATER; COORDINATION; COPPER(II); PURIFICATION; POTENTIALS; SOLVATION; TURBOMOLE;

机译：RU2 + / RU3 +氧化还原反应;金属离子;电子结构;水;配位;铜（II）;纯化;电位;溶剂化;核仁;

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

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