六种香豆素类染料荧光光谱的量子化学研究

摘要

A theoretical study on fluorescence spectra of six coumarin dyes is given in the present paper. Their geometric config-urations were optimized by semi-empirical method AM1. For all optimal configurations, there is no imaginary frequency in vibra-tional analysis. On this basis, the electronic spectra were calculated by CIS method. All the calculated results are basically con-sistent with experimental values.%采用量子化学半经验方法AMl对6种香豆素类染料的荧光光谱进行了理论研究.对各化合物优化后的构型作了振动分析,均未出现虚频率.在此基础上,采用单激发组态相互作用方法(CIS)计算荧光光谱,所有计算结果与实验值基本吻合.