含稀土钆异双核配合物磁耦合常数的密度泛函理论计算  

Magnetic coupling constants of heterobinuclear complexes involving gadolinium:A density function theory study

作　　者：罗树常[1] 胡宗超[1] 

机构地区：[1]贵州大学化学系,贵州贵阳550025

出　　处：《贵州师范大学学报（自然科学版）》2011年第2期104-107,共4页Journal of Guizhou Normal University：Natural Sciences

基　　金：北京大学稀土材料化学与应用国家重点实验室开放课题基金(200405)

摘　　要：采用DFT-BS方法在不同泛函和基组下计算了配合物LGdCu(NO3)3的磁耦合常数,计算结果表明在PBE0/TZP水平下得到的计算值与实验值很接近,应用到其他含稀土钆的异双核配合物体系,得到的结果与实验值也较吻合,表明该方法可用于预测Gd-M配合物体系的磁学性质。Magnetic coupling constants J of LGdCu （ NO3 ） 3 have been calculated by the combination of the broken-symmetry approach with DFT at different basis set and function. The results showed that the calculated valus are fairly well with the experimental data at PBE0/TZP level. J value of other heterob- inuclear complexes involving gadolinium have been calculated. The data are in excellent agreement with the experimental values. It indicates that the method presented here may be used to predict magnetic properties of novel Gd-M complexes.

关 键 词：DFT-BS 稀土钆 PBEO 磁耦合常数 

分 类 号：O614.3[理学—无机化学]