中文摘要：

用密度泛函理论（DFT）量子化学计算方法对水溶液中Al 3＋第三水化层的静态结构特征进行了系统研究。在Bock构建的含有第一、第二水化层Al（H2O）3＋6·12H2O的基础上添加了第三水化层,系统考察了第三和第二水化层对第一水化层Al（H2O）3＋6的键长、键角等结构参数,以及自然布居分析（NPA）电荷特性的影响,同时探讨了Al 3＋（aq）配合物含有不同水化层时氢键网络结构,以及27Al-/17O-/1H-NMR的特性。

英文摘要：

Density functional theory（DFT）calculations were performed on the static structural characteristics for the third hydration shell of Al 3＋（aq）complexes.Based on the structure of Al（H2O）3＋6·12H2O proposed by Bock that contains the first and the second hydration shell,the effect of the third hydration shell was considered.Systematical studies were carried out on the influences of the third and the second hydration shell to the bond lengths,bond angles and NPA charges of the first hydration shell.The characteristics of the hydrogen bond network and 27Al-/17O-/1H-NMR for different Al 3＋（aq）complexes corresponding to three hydration shells were also investigated.