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Quantum chemistry study on fluorescence spectra of three aromatic hydrocarbons
Author(s): 
Pages: 241-243
Year: Issue:  2
Journal: JOURNAL OF SOUTHWEST UNIVERSITY FOR NATIONALITIES(NATURAL SCIENCE EDITION)

Keyword:  芳烃化合物荧光光谱量子化学;
Abstract: 芳烃化合物一般具有较大的共轭体系,是一类良好的电致发光材料.本文对三种芳烃化合物的荧光光谱进行了理论研究.在B3LYP/6-31G水平下优化了3种芳烃化合物的几何构型.在振动分析中,均未出现虚频率.基于此,在B3LYP/6-31G的水平下计算了该类化合物的荧光光谱,所有计算结果与实验值基本吻合.
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