Excited state radiationless decay process with Duschinsky rotation effect: Formalism and implementation
文献类型：期刊论文
| 作者 | Peng, Qian; Yi, Yuanping; Shuai, Zhigang; Shao, Jiushu |
| 刊名 | JOURNAL OF CHEMICAL PHYSICS
 |
| 出版日期 | 2007-03-21 |
| 卷号 | 126期号:11 |
| ISSN号 | 0021-9606 |
| DOI | 10.1063/1.2710274 |
| 英文摘要 | Duschinsky rotation effect is a simple and effective way to characterize the difference between the ground state and excited state potential energy surfaces. For complex molecules, harmonic oscillator model is still the practical way to describe the dynamics of excited states. Based on the first-order perturbation theory a la Fermi golden rule, the authors have applied the path integral of Gaussian type for the correlation function to derive an analytic formalism to calculate the internal conversion rate process with Duschinsky rotation effect being taken into account. The validity of their formalism is verified through comparison with previous work, both analytically for the case of neglecting Duschinsky rotation and numerically for the ethylene molecules with two-mode mixing. Their expression is derived for multimode mixing. |
| 语种 | 英语 |
| WOS记录号 | WOS:000245120400014 |
| 出版者 | AMER INST PHYSICS |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/61171]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Peng, Qian |
| 作者单位 | 1.Chinese Acad Sci, BNLMS, Key Lab Organ Solids, Beijing 100080, Peoples R China 2.Beijing Normal Univ, Dept Chem, Beijing 100875, Peoples R China 3.Chinese Acad Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing 100080, Peoples R China |
| 推荐引用方式 GB/T 7714 | Peng, Qian,Yi, Yuanping,Shuai, Zhigang,et al. Excited state radiationless decay process with Duschinsky rotation effect: Formalism and implementation[J]. JOURNAL OF CHEMICAL PHYSICS,2007,126(11). |
| APA | Peng, Qian,Yi, Yuanping,Shuai, Zhigang,&Shao, Jiushu.(2007).Excited state radiationless decay process with Duschinsky rotation effect: Formalism and implementation.JOURNAL OF CHEMICAL PHYSICS,126(11). |
| MLA | Peng, Qian,et al."Excited state radiationless decay process with Duschinsky rotation effect: Formalism and implementation".JOURNAL OF CHEMICAL PHYSICS 126.11(2007). |
入库方式： OAI收割
来源：化学研究所
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