Theoretical studies of vibrationally resolved absorption and emission spectra: From a single chromophore to multichromophoric oligomers/aggregates  

作　　者：GAO Fang LIANG WanZhen ZHAO Yi 

机构地区：[1]Hefei National Laboratory for Physical Sciences at the Microscale,Department of Chemical Physics,University of Science and Technology of China,Hefei 230026,China [2]State Key Laboratory of Physical Chemistry of Solid Surfaces and Department of Chemistry,Xiamen University,Xiamen 361005,China

出　　处：《Science China Chemistry》2010年第2期297-309,共13页中国科学(化学英文版)

基　　金：supported by the National Natural Science Foundation of China (Grant Nos. 20673104, 20833003);the 973 project (Grant Nos. 2004CB719901 and 2006CB922004)

摘　　要：Absorption and photoluminescence spectroscopies are useful tools to study the photo-physical properties of materials. The theoretical methods for calculation of the spectra of molecules/supermolecules and aggregates, whose structures can differ significantly, are reviewed from the viewpoint of computational efficiency. Several model compounds/multimers are taken as examples for the spectral calculations. The numerical results achieve a satisfactory agreement between the theory and experiment.Absorption and photoluminescence spectroscopies are useful tools to study the photo-physical properties of materials. The theoretical methods for calculation of the spectra of molecules/supermolecules and aggregates, whose structures can differ significantly, are reviewed from the viewpoint of computational efficiency. Several model compounds/multimers are taken as examples for the spectral calculations. The numerical results achieve a satisfactory agreement between the theory and experiment.

关 键 词：vibrationally resolved absorption and photoluminescence spectroscopies single chromophore multichromophoric oligomers AGGREGATES time-dependent density functional theory(TD-DFT) 

分 类 号：O641.1[理学—物理化学]