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采用MNDO系列方法对 7个口恶二唑对称衍生物进行了理论研究 .计算得到它们的优化几何构型 ,电荷分布及电子光谱 ,并对光谱进行了理论确认 .考察了组态数对理论UV谱的影响 .计算结果表明适当选取组态数目 ,有助于减小理论UV谱与实验结果的误差 .该文中电子光谱理论值和实验值的平均误差在 10 %左右 .
The theoretical derivations of seven derivatives of oxadiazole derivatives have been studied by the MNDO series method.The optimized geometry, charge distribution and electron spectra were calculated and the spectra were confirmed theoretically.The effects of configuration number on the theoretical UV The results show that the appropriate number of configurations can help to reduce the error between the theoretical UV spectrum and experimental results.The average error between the theoretical and experimental values of the electron spectra is about 10%.