中文摘要：

以TZ2P为基组,采用Becke-Perdew（BP）等10种密度泛函分别对Ce（H2O）n3＋（n=1～6）体系进行几何优化.运用绝对平均误差分析得出在所计算的10种密度泛函中Becke-PBEc为最优泛函.振动光谱分析表明,Ce（H2O）n3＋（n=1～6）体系随着n增大,即H2O配位数的增加,Ce和O之间的相互作用越来越弱,O和H之间的相互作用越来越强,振动吸收频率与键长的呈现良好的线性关系.电子结构分析表明,f轨道的孤对电子不参与Ce—O之间的成键.热力学分析表明,Ce3＋不易形成低配位的水合离子,但是在适当温度压强以及动力学条件下铈的低配位水合离子有可能实现转变.

英文摘要：

Ce（H2O）n3＋（n=1~6） were optimized by Becke-Perdew and other ten kinds of density functionals at the level of TZ2P basis.Based on the geometric mean absolute error analysis,we found that Becke-PBEc is the optimal functional compared with the other ten kinds of functionals.Vibration spectral analysis shows that,Ce（H2O）n3＋（n=1~6） system with increasing of the number of ligand water,the interaction between Ce and O are increasingly weak.However,the interactions between O—H are on the contrary.Furthermore,vibration absorption intensity and length of Ce—O bond reward nice linear relationship.Electronic structure analysis shows that f orbital’s lone pair electrons will not contribute to the Ce—O bonding.Thermodynamic analysis indicates that it was difficult for the Ce3＋ and H2O to combine to form low coordinated hydrated ions under the normal temperature.However,reactions may be probably achieved under the conditions of the appropriate temperature and pressure as well as kinetic.