Calculation of absorption spectra involving multiple excited states: Approximate methods based on the mixed quantum classical Liouville equation
文献类型：期刊论文
| 作者 | Bai, Shuming; Xie, Weiwei; Zhu, Lili; Shi, Qiang |
| 刊名 | JOURNAL OF CHEMICAL PHYSICS
 |
| 出版日期 | 2014-02-28 |
| 卷号 | 140期号:8 |
| ISSN号 | 0021-9606 |
| DOI | 10.1063/1.4866367 |
| 英文摘要 | We investigate the calculation of absorption spectra based on the mixed quantum classical Liouville equation (MQCL) methods. It has been shown previously that, for a single excited state, the averaged classical dynamics approach to calculate the linear and nonlinear spectroscopy can be derived using the MQCL formalism. This work focuses on problems involving multiple coupled excited state surfaces, such as in molecular aggregates and in the cases of coupled electronic states. A new equation of motion to calculate the dipole-dipole correlation functions within the MQCL formalism is first presented. Two approximate methods are then proposed to solve the resulted equations of motion. The first approximation results in a mean field approach, where the nuclear dynamics is governed by averaged forces depending on the instantaneous electronic states. A modification to the mean field approach based on first order moment expansion is also proposed. Numerical examples including calculation of the absorption spectra of Frenkel exciton models of molecular aggregates, and the pyrazine molecule are presented. (C) 2014 AIP Publishing LLC. |
| 语种 | 英语 |
| WOS记录号 | WOS:000332485900007 |
| 出版者 | AMER INST PHYSICS |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/51697]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Bai, Shuming |
| 作者单位 | Chinese Acad Sci, Inst Chem, State Key Lab Struct Chem Unstable & Stable Speci, Beijing Natl Lab Mol Sci, Beijing 100190, Peoples R China |
| 推荐引用方式 GB/T 7714 | Bai, Shuming,Xie, Weiwei,Zhu, Lili,et al. Calculation of absorption spectra involving multiple excited states: Approximate methods based on the mixed quantum classical Liouville equation[J]. JOURNAL OF CHEMICAL PHYSICS,2014,140(8). |
| APA | Bai, Shuming,Xie, Weiwei,Zhu, Lili,&Shi, Qiang.(2014).Calculation of absorption spectra involving multiple excited states: Approximate methods based on the mixed quantum classical Liouville equation.JOURNAL OF CHEMICAL PHYSICS,140(8). |
| MLA | Bai, Shuming,et al."Calculation of absorption spectra involving multiple excited states: Approximate methods based on the mixed quantum classical Liouville equation".JOURNAL OF CHEMICAL PHYSICS 140.8(2014). |
入库方式： OAI收割
来源：化学研究所
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