Theoretical Chemistry Division, Institute of General, Inorganic and Theoretical Chemistry, University of Innsbruck, Innrain 52a, A-6020 Innsbruck, Austria.
Phys Chem Chem Phys. 2010 Oct 7;12(37):11736-43. doi: 10.1039/c003169k. Epub 2010 Aug 18.
The quantum mechanical charge field molecular dynamics (QMCF-MD) framework was applied in a simulation of the uranyl(v) ion in aqueous solution. The structure was evaluated on the basis of overall and sectorial radial distribution functions, angular distribution functions, tilt- and Theta-angle distribution functions and coordination number distributions. The cation is strongly coordinated by 4 water ligands at an average distance of 2.51 A, while the oxygen atoms are on average bound to 1.2 water molecules at a distance of 2.9 A. A mean residence time of 2.83 ps was evaluated for the oxygen sites of the uranyl(v) ion. The results are in good agreement with previous experimental and theoretical data on the hydration of similar ions.
量子力学电荷场分子动力学（QMCF-MD）框架被应用于水溶液中铀酰（v）离子的模拟。结构基于整体和扇区径向分布函数、角度分布函数、倾斜和Theta 角分布函数以及配位数分布进行评估。阳离子与 4 个水分子强烈配位，平均距离为 2.51 A，而氧原子与 1.2 个水分子平均结合，距离为 2.9 A。铀酰（v）离子的氧位的平均停留时间为 2.83 ps。结果与类似离子水合的先前实验和理论数据非常吻合。
