Institute of General, Inorganic, and Theoretical Chemistry, University of Innsbruck , Innrain 52a, A-6020 Innsbruck, Austria.
J Phys Chem A. 2012 Aug 2;116(30):8008-14. doi: 10.1021/jp301569k. Epub 2012 Jul 18.
The hydration of the Bi(III) ion was determined via an ab initio quantum mechanical charge field molecular dynamics (QMCF-MD) simulation. Ten picosecond sampling was carried out to determine structural and dynamical properties of the Bi(III) ion in aqueous solution. In the first hydration shell, the ion is 9-fold coordinated with a maximum probability of the Bi-O distance at 2.51 Å. In total, 11 exchanges were observed in the first-shell showing associative, dissociative, and interexchange character. As with the dominant existence of 9-fold coordination, the geometry of the Bi(III) ion is in between the tricapped trigonal prism and the capped square antiprism.
通过从头算量子力学电荷场分子动力学(QMCF-MD)模拟确定了 Bi(III)离子的水合作用。进行了 10 皮秒的采样，以确定 Bi(III)离子在水溶液中的结构和动力学性质。在第一水合壳层中，离子与 9 个配位原子配位，Bi-O 距离的最大概率为 2.51 Å。在第一壳层中总共观察到 11 次交换，表现出缔合、离解和相互交换的特征。与 9 配位的主要存在一样，Bi(III)离子的几何形状介于三帽三角棱柱和帽四方反棱柱之间。
