ICCAS OpenIR
Coupled-cluster approach for studying the optical properties of charged pi-conjugated oligomers
Ye, A; Shuai, Z; Beljonne, D; Bredas, JL
2003-04-04
Source PublicationSYNTHETIC METALS
ISSN0379-6779
Volume137Issue:1-3Pages:1077-1078
AbstractWe have developed a size-consistent correlated quantum-chemical approach, the coupled-cluster equation of motion (CC-EOM) method, to describe the charged excited states of conjugated materials. We apply this formalism to study a variety of conjugated oligomers: polyenes, oligophenylenevinylenes, oligothiophenes, and oligophenylenes. The transition energies and absorption intensities of the positively charged species are calculated. In all cases, two subgap absorption features are found to dominate the optical spectrum, which are the characteristic optical signatures for polarons in conjugated materials. The relative intensity of these two bands and the dependence on chain length and chemical structure are analyzed. Excellent agreement is found with experimental data.
KeywordSemi-empirical Models And Model Calculations Optical Absorption And Emission Spectroscopy
DOI10.1016/S0379-6779(02)00941-4
Indexed ByISTP ; SCI
Language英语
WOS IDWOS:000182533900102
PublisherELSEVIER SCIENCE SA
Citation statistics
Cited Times:5[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/80700
Collection中国科学院化学研究所
Corresponding AuthorYe, A
Affiliation1.Univ Mons, Serv Chim Mat Nouveaux, B-7000 Mons, Belgium
2.Chinese Acad Sci, Inst Chem, Beijing 100080, Peoples R China
3.Univ Arizona, Dept Chem, Tucson, AZ 85721 USA
Recommended Citation
GB/T 7714
Ye, A,Shuai, Z,Beljonne, D,et al. Coupled-cluster approach for studying the optical properties of charged pi-conjugated oligomers[J]. SYNTHETIC METALS,2003,137(1-3):1077-1078.
APA Ye, A,Shuai, Z,Beljonne, D,&Bredas, JL.(2003).Coupled-cluster approach for studying the optical properties of charged pi-conjugated oligomers.SYNTHETIC METALS,137(1-3),1077-1078.
MLA Ye, A,et al."Coupled-cluster approach for studying the optical properties of charged pi-conjugated oligomers".SYNTHETIC METALS 137.1-3(2003):1077-1078.
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