[Er(C_4H_4O_5)_3]·2NaClO_4·6H_2O晶体中Er^(3+)离子能级的配位场分析  

Coordination-field analysis of the energy levels of Er^(3+) ion in[Er(C_4H_4O_5)_3]·2NaClO_4·6H_2O crystal

作　　者：范英芳[1] 

机构地区：[1]山西大学分子科学研究所

出　　处：《化学研究与应用》2010年第2期165-170,共6页Chemical Research and Application

基　　金：山西省自然科学基金资助项目(2007011025);山西省留学归国基金资助项目(2006)

摘　　要：采用点群链R(3)*O*D3*关系标记D3*点群的斯塔克能级。基于双层点电荷配位场(DSCPCF)和经典的简单点电荷配位场(PCF)两种模型,利用自编的计算程序对三角对称(D3)的[Er(C4H4O5)3].2NaC lO4.6H2O晶体中Er3+离子的65个配位场微扰能级进行了理论计算和归属,计算结果与实验能级进行比较,DSCPCF模型得到的均方根偏差(σ)为19.9 cm-1,而PCF模型计算的为25.5 cm-1,表明前者模型更为优越,它是基于实际的配位结构并且仅包含较少的拟合参数。The Stark components of D3＊ -point group were classified according to the point group chain relation R（3）＊∩←O＊∩←D3＊. Based on both the Double-Sphere Coordination Point-Charge Field （DSCPCF） and the simple static coordination Point-Charge Field （PCF） models,65 coordination field perturbation energies of [Er（C4H4O5）3]·2NaClO4·6H2O crystal with trigonal dihedral （ D3 ） symmetry were theoretically calculated and assigned using the computer program compiled by ourself. As compared with the experimental levels, the root-mean-square standard deviation （σ） was 19.9cm^-1 for the DSCPCF model and 25.5cm^-1 for the PCF model. It shows that the former model is preferable one which was based on the actual coordination structure of the compound and used less simulated parameters.

关 键 词：稀土配合物 [Er(C4H4O5)3]·2NaClO4·6H2O配位场分析 

分 类 号：O614.344[理学—无机化学] O641.4[理学—化学]