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

被引：20

作者：

Gao Fang ^{[1
]}

Liang WanZhen ^{[1
]}

Zhao Yi ^{[2
,3
]}

机构：

[1] Univ Sci & Technol China, Dept Chem Phys, Hefei Natl Lab Phys Sci Microscale, Hefei 230026, Peoples R China

[2] Xiamen Univ, Dept Chem, Xiamen 361005, Peoples R China

[3] Xiamen Univ, State Key Lab Phys Chem Solid Surfaces, Xiamen 361005, Peoples R China

来源：

SCIENCE CHINA-CHEMISTRY | 2010年 / 53卷 / 02期

基金：

中国国家自然科学基金;

关键词：

vibrationally resolved absorption and photoluminescence spectroscopies; single chromophore; multichromophoric oligomers; aggregates; time-dependent density functional theory(TD-DFT); DENSITY-FUNCTIONAL THEORY; EXCITATION-ENERGY TRANSFER; TRANSFER EXCITED-STATES; CHARGE-TRANSFER; AB-INITIO; CONJUGATED POLYMERS; THIN-FILMS; BAND; POLYFLUORENES; FLUORESCENCE;

D O I：

10.1007/s11426-010-0075-2

中图分类号：

O6 [化学];

学科分类号：

0703 ;

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.

引用

页码：297 / 309

页数：13

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