Coupled-cluster approach for studying the optical properties of charged pi-conjugated oligomers
文献类型：期刊论文
| 作者 | Ye, A; Shuai, Z; Beljonne, D; Bredas, JL |
| 刊名 | SYNTHETIC METALS
 |
| 出版日期 | 2003-04-04 |
| 卷号 | 137期号:1-3页码:1077-1078 |
| 关键词 | Semi-empirical Models And Model Calculations Optical Absorption And Emission Spectroscopy |
| ISSN号 | 0379-6779 |
| DOI | 10.1016/S0379-6779(02)00941-4 |
| 英文摘要 | We 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. |
| 语种 | 英语 |
| WOS记录号 | WOS:000182533900102 |
| 出版者 | ELSEVIER SCIENCE SA |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/80699]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Ye, A |
| 作者单位 | 1.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 |
| 推荐引用方式 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. |
入库方式： OAI收割
来源：化学研究所
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