苝的振动分辨荧光光谱的理论模拟  

Vibrationally Resolved Fluorescence Spectra of Perylene:A Theoretical Simulation

作　　者：陈姝风 李园义 张滢 胡晓钧 CHEN Shufeng;LI Yuanyi;ZHANG Ying;HU Xiaojun(School of Chemical and Environmental Engineering,Shanghai Institute of Technology,Shanghai 201418,China)

机构地区：[1]上海应用技术大学化学与环境工程学院,上海201418

出　　处：《应用技术学报》2018年第3期220-223,共4页Journal of Technology

基　　金：国家自然科学基金项目(21277093);上海市科委基金项目(16090503500);上海市青年教师培育基金项目(1021ZK176004004);上海应用技术大学引进人才基金项目(YJ2016-36;YJ2016-42);上海应用技术大学大学生科技创新项目(DCX2018095)资助

摘　　要：采用密度泛函理论(DFT)模拟了苝的振动分辨的荧光光谱。在Franck-Condon近似的框架下,模拟考虑了位移谐振子近似、畸变近似和Duschinsky效应。理论模拟得到的光谱峰值与实验测得的荧光发射峰相吻合。通过对苝分子振动结构的分析发现,基态第9个振动模式对发射光谱的最大值有较大贡献,并且该振动跃迁与基态和激发态之间的结构变化相一致。The vibrationally resolved fluorescence spectra of perylene was simulated via the density functional method and convoluted by a Gaussian function, with displacement, distortion and Duschinsky effects in the framework of the Franck-Condon approximation. The simulated spectra had desired band maxima with the experimental ones. The vibronic structure analysis revealed that the features of the most contributive vibrational modes coincide with the key geometry-changing region during transition between the ground state and the first singlet excited state.

关 键 词：苝 振动分辨荧光光谱 理论模拟 

分 类 号：O644.1[理学—物理化学]