三价镧水合作用的再探讨——一种量子蒙特卡罗自由能微扰分子动力学方法

Lutz Oliver M D, Hofer Thomas S, Randolf Bernhard R, Rode Bernd M

Theoretical Chemistry Division, Institute of General, Inorganic and Theoretical Chemistry, University of Innsbruck, Innrain 52a, A-6020 Innsbruck, Austria.

Chem Phys Lett. 2012 May 21;536(4):50-54. doi: 10.1016/j.cplett.2012.03.065.

The previously investigated La-hydrate has been re-evaluated by means of the quantum mechanical charge field (QMCF) molecular dynamics (MD) approach. Improved description of the hydration characteristics has been realised by including the full second hydration shell into the quantum mechanically treated region and by introducing the influence of the surrounding bulk via an electrostatic embedding technique. Analytical tools such as the ligand angular radial distribution analysis have been employed to gain deeper insight into the structural features of the hydrate. La simultaneously forms nona- and decahydrates with capped trigonal and quadratic prismatic structure, besides small amounts of an octahydrate.

先前研究的水合镧已通过量子力学电荷场（QMCF）分子动力学（MD）方法重新评估。通过将完整的第二水合层纳入量子力学处理区域，并通过静电嵌入技术引入周围主体的影响，实现了对水合特性的改进描述。已采用诸如配体角径向分布分析等分析工具来更深入地了解水合物的结构特征。除了少量八水合物外，镧同时形成具有 capped 三角和二次棱柱结构的九水合物和十水合物。