Coupled-cluster equation of motion study for the electronic and optical properties of conjugated systems
文献类型：期刊论文
| 作者 | Shuai, ZG; Li, QX; Yi, YP |
| 刊名 | JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY
 |
| 出版日期 | 2005 |
| 卷号 | 4页码:603-622 |
| 关键词 | Conjugated Polymer Excited States Coupled-cluster Method Organic Nonlinear Optics Polaron Lattice Relaxation |
| ISSN号 | 0219-6336 |
| 英文摘要 | We have implemented the Coupled-Cluster Equation of Motion (CC-EOM) with single and double excitations coupled with semiempirical parameterizations, Pariser-Parr-Pople model and INDO Hamiltonians, to investigate the optical and nonlinear optical properties, electronic structures and the excited states properties for the conjugated polymers, The semiempirical parameters allow us to study the conjugated systems with extensive sizes. Firstly, by comparing with the quasi-exact Density Matrix Renormalization Group theory for the ID conjugated chain, we find that the CC-EOM approach can give satisfactory results for both the ground state and the excited states energies. We demonstrate that our approach can be adopted to evaluate linear and nonlinear response. We find that both the real and imaginary parts of the third-order polarizability can be solved either for static and dynamic responses. Then we apply the CC-EOM approach to study the optical signatures for the polarons in conjugated polymers. We have established a solid relationship between the rigidity of a polymer and its optical signature of the polarons. |
| 语种 | 英语 |
| WOS记录号 | WOS:000231291100004 |
| 出版者 | WORLD SCIENTIFIC PUBL CO PTE LTD |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/56301]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Shuai, ZG |
| 作者单位 | Chinese Acad Sci, Inst Chem, Ctr Mol Sci, Lab Organ Solids, Beijing 100080, Peoples R China |
| 推荐引用方式 GB/T 7714 | Shuai, ZG,Li, QX,Yi, YP. Coupled-cluster equation of motion study for the electronic and optical properties of conjugated systems[J]. JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY,2005,4:603-622. |
| APA | Shuai, ZG,Li, QX,&Yi, YP.(2005).Coupled-cluster equation of motion study for the electronic and optical properties of conjugated systems.JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY,4,603-622. |
| MLA | Shuai, ZG,et al."Coupled-cluster equation of motion study for the electronic and optical properties of conjugated systems".JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY 4(2005):603-622. |
入库方式： OAI收割
来源：化学研究所
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