Structure to property relationships for multiphoton absorption in covalently linked porphyrin dimers: A correction vector INDO/MRDCI study
文献类型：期刊论文
| 作者 | Zhu, Lingyun; Yi, Yuanping; Shuai, Zhigang; Schmidt, Karin; Zojer, Egbert |
| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY A
 |
| 出版日期 | 2007-08-30 |
| 卷号 | 111期号:34页码:8509-8518 |
| ISSN号 | 1089-5639 |
| DOI | 10.1021/jp072670y |
| 英文摘要 | The correction vector method has been used to investigate structure to property relationships for multiphoton absorption properties in covalently linked porphyrin dimers. The electronic structure of the system is described within the multireference single and double configuration interaction (MRDCI) method coupled with the intermediate neglect of differential overlap (INDO) Hamiltonian. We find a strong increase in the two-photon absorption (2PA) and three-photon absorption (3PA) cross sections when going from an isolated porphyrin to the dimers. The nature of the 2PA and 3PA active states as well as the cross sections show a strong but not straightforward dependence on the length of the bridge between the two porphyrins. Our theoretical results are in very good agreement with experimental data for 2PA. The resulting structure to property relationships are analyzed on the basis of essential-state models, where it turns out that a three-state model considering only the Q(x) intermediate state proposed in literature does not provide a full description of the actual situation. |
| 语种 | 英语 |
| WOS记录号 | WOS:000248929600029 |
| 出版者 | AMER CHEMICAL SOC |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/62133]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Shuai, Zhigang |
| 作者单位 | 1.Chinese Acad Sci, Inst Chem, Key Lab Organ Solids, Beijing 100080, Peoples R China 2.Georgia Inst Technol, Sch Chem & Biochem, Atlanta, GA 30332 USA 3.Graz Univ Technol, Inst Solid State Phys, A-8010 Graz, Austria |
| 推荐引用方式 GB/T 7714 | Zhu, Lingyun,Yi, Yuanping,Shuai, Zhigang,et al. Structure to property relationships for multiphoton absorption in covalently linked porphyrin dimers: A correction vector INDO/MRDCI study[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2007,111(34):8509-8518. |
| APA | Zhu, Lingyun,Yi, Yuanping,Shuai, Zhigang,Schmidt, Karin,&Zojer, Egbert.(2007).Structure to property relationships for multiphoton absorption in covalently linked porphyrin dimers: A correction vector INDO/MRDCI study.JOURNAL OF PHYSICAL CHEMISTRY A,111(34),8509-8518. |
| MLA | Zhu, Lingyun,et al."Structure to property relationships for multiphoton absorption in covalently linked porphyrin dimers: A correction vector INDO/MRDCI study".JOURNAL OF PHYSICAL CHEMISTRY A 111.34(2007):8509-8518. |
入库方式： OAI收割
来源：化学研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。