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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。
In this paper, the spectra of single-crystal Ni (pyrazole) 4X2 (X = C1, Br) compounds have been theoretically calculated by using the full-field strong field approximation theory of d8 (D2h *). The calculated results are in good agreement with the experimental results.