应用微机理论研究Ni(pz)_4Cl_2型络合物的光、热、磁性质

Theoretical Research on Optical, Thermal and Magnetic Properties of Ni(pz)_4Cl_2 Complex with Microcomputer

利用d8 (D 4h)全组态统一晶场理论模型 ,研究了Ni(pz) 4Cl2 型化合物能量矩阵的特征值、特征矢以及计算其ZFS、EPR参量的计算方法 ,并利用该方法拟合出了Ni(pz) 4Cl2 型化合物的光谱、ZFS和EPR参量 ,总结出利用微机对其拟合的一般规律 ,计算结果与实验值一致。

We have researched a method for calaulating eigenvalues,eigenvectors of the energy matrices and calculating ZFS,EPR parameters of the Ni(pz) 4Cl 2 compound, using complete configuration mixing unified crystal field theory for d 8( D  4h ). By using this method, the spectra,ZFS,EPR parameters of the compound Ni(pz) 4Cl 2 are fitted with a single set of parameters. we have summarized a general law that from fitting. All results consist with the experimental data.