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采用量子化学半经验方法ＲＨＦ／ＰＭ３ ，对３ 种含氮杂环化合物进行了构型优化，并用ＲＨＦ／ＣＩＳ方法分别计算了它们的荧光光谱，所得结果与实验值基本符合．
The quantum chemical semi-empirical method RHF / PM3 was used to optimize the configuration of the three nitrogen-containing heterocyclic compounds. Their fluorescence spectra were calculated by RHF / CIS method. The obtained results are in good agreement with the experimental data.