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.
Phys Chem Chem Phys. 2005 Apr 7;7(7):1382-7. doi: 10.1039/b417491g.
Structural properties of the hydrated Al(III) ion have been investigated by ab initio quantum mechanical/ molecular mechanical (QM/MM) molecular dynamics (MD) simulations at double zeta HF quantum mechanical level including only the first and first plus second hydration shell into the QM region. The coordination number in the first shell was found to be 6.0 in both cases, but the inclusion of the second shell into the QM region causes significant changes in the properties of the hydrate. Several structural parameters such as angular distribution functions, radial distribution functions and tilt- and theta-angle distributions were used to fully characterise the hydration structure of Al(III).
通过在双ζHF量子力学水平上进行的从头算量子力学/分子力学（QM/MM）分子动力学（MD）模拟，研究了水合Al(III)离子的结构性质，该模拟仅将第一水合层以及第一和第二水合层纳入QM区域。在这两种情况下，第一水合层中的配位数均为6.0，但将第二水合层纳入QM区域会导致水合物性质发生显著变化。使用了几个结构参数，如角分布函数、径向分布函数以及倾斜角和θ角分布，来全面表征Al(III)的水合结构。
