四氰合镍(Ⅱ)配合物电子吸收光谱的理论研究

Theoretical Studies of Electronic Absorption Spectra on Tetracyanonickelate(II) Complex

用RHF-SCF-PM3方法对标题配合物Ni(CN)42-进行了几何优化,研究了配合物基态和激发态组态的电子结构。由ZINDO /S方法的组态相互作用(CI)计算给出了理论电子吸收光谱,并对其成键性质、几何结构进行了讨论。

The ground and exciting states of electronic structure were studied by geometry optimization calculations of RHF-SCF-PM3 method. The theory spectra were given by the CI calculations of ZINDO / S method. The geometry structure of tetracyanonickelate(II) complex and chemical bonds were discussed in the thesis.