杂化密度泛函方法研究钆离子水化物的性质  

Study on Properties of Gd^(3+)Complexes by B3LYP Method

作　　者：肖伟[1] 吕思斌[1] 葛立新[1] 傅院霞[1] 

机构地区：[1]蚌埠学院数学与物理系,安徽蚌埠233030

出　　处：《蚌埠学院学报》2013年第5期26-29,46,共5页Journal of Bengbu University

基　　金：2012年蚌埠学院自然科学研究项目(2011ZR20)

摘　　要：用杂化密度泛函(B3LYP)研究钆水合离子在真空和水溶液中的结构和相对稳定性,在研究液相相对稳定性时使用极化连续模型(PCM)。八、九配位钆水合离子的气相优化结构都与实验结论一致。结果表明在溶液中八配位水合离子比九配位更稳定。通过计算钆离子的标准水合自由能发现,当只明显考虑第一配位层时UA0和UAHF空穴最适合分析钆离子水合物。B3 LYP was investigated to study the structures and relative stability of Gd3 ＋ aqua complexes in vacuo and in aqueous solution. The polarizable continuum model was used to study the relative stability in aqueous solution. The calculated molecular geometries for n = 8 and 9 obtained in vacuo are consistent with those observed in experiments. It was found that in aqueous solution the oeta-aqua complex is pre- ferred. By calculating the free energy of hydration, it was revealed that UA0 and UAHF cavities are most appropriate when only the first solvation shell is treated explicitly.

关 键 词：杂化密度泛函 钆配位化合物 极化连续模型 结构 相对稳定性 

分 类 号：O552[理学—热学与物质分子运动论]