Vibration correlation function formalism of radiative and non-radiative rates for complex molecules
文献类型：期刊论文
| 作者 | Peng, Qian1; Niu, Yingli1; Deng, Chunmei1; Shuai, Zhigang1,2 |
| 刊名 | CHEMICAL PHYSICS
 |
| 出版日期 | 2010-05-12 |
| 卷号 | 370期号:1-3页码:215-222 |
| 关键词 | Radiative Rate Non-radiative Rate Vibration Correlation Function Method Duschinsky Rotation Herzberg-teller Effect |
| ISSN号 | 0301-0104 |
| DOI | 10.1016/j.chemphys.2010.03.004 |
| 英文摘要 | General radiative and non-radiative rates formalisms are derived using the vibration correlation function method for the transition from the excited singlet to ground singlet states by considering the Duschinsky rotation and Herzberg-Teller effects at finite temperature. For the non-radiative transition process, the conventional assumption of (single) "promoting-mode" is abandoned and a promoting-mode free formula is presented. Using this new rate formalism, we re-examine the well-established photophysical properties of anthracene. Both the calculated radiative and non-radiative rates are in good agreement with the available experimental measurements and previous theoretical values. Furthermore, we rationalize the exotic aggregation induced emission phenomenon in 9-[(o-Aminophenyl)phenylmethylene]-9H-fluorene molecule: the roles of low-frequency phenyl ring twist motions and their Duschinsky mode mixings are found to be crucial, especially for the temperature dependence. The present rate theory can quantitatively describe the excited-states dynamic processes in large molecules and is a powerful tool for the design of new high-efficiency light-emitting materials. (C) 2010 Elsevier B. V. All rights reserved. |
| 语种 | 英语 |
| WOS记录号 | WOS:000277468900029 |
| 出版者 | ELSEVIER SCIENCE BV |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/70925]  |
| 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, Key Lab Organ Solids, Beijing Natl Lab Mol Sci, Inst Chem, Beijing 100190, Peoples R China 2.Tsinghua Univ, Dept Chem, Beijing 100084, Peoples R China |
| 推荐引用方式 GB/T 7714 | Peng, Qian,Niu, Yingli,Deng, Chunmei,et al. Vibration correlation function formalism of radiative and non-radiative rates for complex molecules[J]. CHEMICAL PHYSICS,2010,370(1-3):215-222. |
| APA | Peng, Qian,Niu, Yingli,Deng, Chunmei,&Shuai, Zhigang.(2010).Vibration correlation function formalism of radiative and non-radiative rates for complex molecules.CHEMICAL PHYSICS,370(1-3),215-222. |
| MLA | Peng, Qian,et al."Vibration correlation function formalism of radiative and non-radiative rates for complex molecules".CHEMICAL PHYSICS 370.1-3(2010):215-222. |
入库方式： OAI收割
来源：化学研究所
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