摘要
本文利用d8(D2h*)全组态强场近似理论,对单晶Ni(pyrazole)4X2(X=C1,Br)型化合物的光谱进行了理论计算,计算结果与实验符合较好。
By means of complete configuration strong field approximate theory for d8 (D24 ),The spectrum of the single crystal compound Ni (pyrazole)4X2 (x = C1, Br )have been calculated theoretlcally in this paper. This result agree better with the experimental value.
关键词
能量矩阵
光谱
单晶
Ni(pyrazole)_2X_2
Energy matrix
Spectrum
D_(2h) molecular symmetry
