TD-DFT Accuracy in Determining Excited-state Structures and Fluorescence Spectra of Firefly Emitter

查看全文 作　　者：MIN Chun-[1]gang;LENG [2]Yan;YANG Xi-[1]kun;REN Ai-[3]min;CUI Xiao-[1]ying;XU Ming-[4]li;WANG Shao-[1]hua

机构地区：[1]Research Center for Analysis and Measurement, Kunming 650093, P R. China;[2]Faculty of Chemical Engineering, Kunming University of Science and Technology, Kunming 650093, P R. China;[3]State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130021, P. R. China;[4]Faculty of Science, Kunming University of Science and Technology, Kunming 650093, P. R. China

出　　处：《Chemical Research in Chinese Universities》索引2013年第29卷第5期,共4页

基　　金：Supported by the National Natural Science Foundation of China(Nos.21173099, 20973078, 51164017), the Applied Basic Research Plans Program of Yunnan Province, China(No.2011FZ040), the Scientific Research Fund of Yunnan Provincial Educa- tion Department, China(No.2012Y545), the Training Foundation for Talents of Kunming University of Science and Technolo- gy(No.KKSY201232040) and the Foundation of State Key Laboratory of Theoretical and Computational Chemistry, China. 关键词：TD-DFT 激发态结构萤火虫发射极荧光光谱密度泛函理论精度 CASSCF

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TD-DFT Accuracy in Determining Excited-state Structures and Fluorescence Spectra of Firefly Emitter

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