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采用量子化学半经验方法RHF/PM3,对四种金属有机配合物分子进行构型优化,对优化后的构型作振动分析,均未出现虚频率,在此基础上用RHF/CIS方法分别计算了它们的荧光激发光谱,所得结果与实验值基本符合.
RHF / PM3 was used to optimize the configurations of the four organometallic complexes. The vibrational analysis of the optimized configuration was carried out without any imaginary frequency. On this basis, RHF / CIS method was used to calculate Their fluorescence excitation spectra, the results obtained and experimental values basically.