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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Structure and Dynamics of the UO_2~(2+) Ion in Aqueous Solution: An Ab Initio QMCF MD Study
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Structure and Dynamics of the UO_2~(2+) Ion in Aqueous Solution: An Ab Initio QMCF MD Study

机译：水溶液中UO_2〜（2+）离子的结构和动力学：从头算QMCF MD研究

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摘要

A comprehensive theoretical investigation on the structure and dynamics of the UO2 2+ ion in aqueous solution using double- HF level quantum mechanical charge field molecular dynamics is presented. The quantum mechanical region includes two full layers of hydration and is embedded in a large box of explicitly treated water to achieve a realistic environment. A number of different functions, including segmential, radial, and angular distribution functions, are employed together with tilt- and Θ-angle distribution functions to describe the complex structural properties of this ion. These data were compared to recent experimental data obtained from LAXS and EXAFS and results of various theoretical calculations. Some properties were explained with the aid of charge distribution plots for the solute. The solvent dynamics around the ion were investigated using distance plots and mean ligand residence times and the results compared to experimental and theoretical data of related ions.
机译：利用双HF能级量子机械电荷场分子动力学，对水溶液中UO2 2+离子的结构和动力学进行了全面的理论研究。量子力学区域包括两个完整的水合作用层，并嵌入大盒经过明确处理的水中，以实现真实的环境。包括分段，径向和角度分布函数在内的许多不同函数与倾斜和θ角分布函数一起使用，以描述该离子的复杂结构特性。将这些数据与最近从LAXS和EXAFS获得的实验数据以及各种理论计算的结果进行了比较。借助于溶质的电荷分布图解释了一些性质。使用距离图和平均配体停留时间研究离子周围的溶剂动力学，并将结果与​​相关离子的实验和理论数据进行比较。

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