摘要
本文根据统一晶场理论模型，设计了计算Ni（M）4X2（M=Pz、mpz，X=Cl、Br、I）型化合物能量矩阵的特征值、特征关以及计算其ZFS和EPR参量的计算机程序，并总结出了利用该程序对Ni（M）4X2（M=Pz、mpz，X=Cl、Br、I）型化合物的光谱、ZFS和EPR参量，并总结出了利用该程序对Ni（M）4X2（M=pz、mpz，X=Cl、Br、I）型化合物进行参量拟合的一般规律，其计算结果与实验值一致．
In this paper, we have designed computer program for calculated eigenvalues, elgenvec-tors of the energy matrices and calculated ZFS, EPR parameters of the ground state of theNi=' ions in the Ni (M )4X2 (M = pz, mpz; X = Cl . Br. I )compounds, using complete configura-tion mixing unified crystal field theory for d8(D4h). By this program, the spectra, ZFS, EPRparameters of the compounds Ni (M )4X2 compounds are fitted with a single set of parame-ters. B .C .Dq . t. a .a .b and we have summarized general law that is fitted. All resulte consistwith the experimental data.
基金
湖南省自然科学基金
