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采用量子化学半经验方法AM1对 3种多环芳烃电致发光材料 (EL)的性质进行了理论研究。对各化合物优化后的构型作振动分析 ,均未出现虚频率 ,在此基础上 ,采用CIS方法计算电子光谱 ,并给出了 3种化合物电子光谱的波长与CIS组态数之间的关系。所得计算结果与实验值基本吻合。
The properties of three kinds of polycyclic aromatic hydrocarbons (EL) electroluminescent materials were studied theoretically by semi-empirical quantum chemical method (AM1). On the basis of this, the electronic spectrum was calculated by the CIS method and the relationship between the wavelength of the electronic spectrum of the three compounds and the number of CIS configurations was given . The calculated results are in good agreement with the experimental values.