摘要
本文利用d^8(D4^*)全组态混合EPR理论，对Ni(mpz)4I2型化合物的吸收光谱、基态零场分裂参量D以及顺磁g因子进行了统一的理论计算，理论结果与实验值基本一致。分析表明，Ni(mpz)4I2中Ni^2+离子的环境配位构型明显偏离D4点群对称。
By means of a complete configuration mixing EPR theory for d8(D4' ), the spectrum, the ground state Zero-field splitting parameter D and the paramagnetic g-factors of the compound Ni(mpz)獻2 have been Calculated theoretically and uniformly. This results agree basically with the experimental values. It is shown that the crystal field surrounding the N2+ ions in Ni(mpz)4I2 deviate obviously from D4 point group symmetry.
