Ab initio conical intersections for the Si(D-1) + H-2 reaction system: a lowest five singlet states study
文献类型：期刊论文
| 作者 | Wu, Yanan1,2; Zhang, Chunfang1,2; Ma, Haitao1 |
| 刊名 | RSC ADVANCES
 |
| 出版日期 | 2017 |
| 卷号 | 7期号:20页码:12074-12084 |
| 英文摘要 | Conical intersection (Cl) play a key role in the non-adiabatic processes and the geometric phase (GP) effect associated with Cl have a significant influence on the quantum reactive scattering and bound-state calculations. In this work, the Cls and the GP effects associated with the Cls of the Si(D-1) + H-2 system are investigated using the internally contracted multireference configuration intersection method for the first time. The seams of the Cls (at the linear H-Si-H geometries, linear Si-H-H geometries and C-2v geometries) among the lowest five singlet states relative to the Si(D-1) + H-2 reaction system are searched systematically. The properties of minimum energy crossing points (MECPs) of these intersection seams are determined, the topographies of the potential energy surfaces in the branching spaces of MECPs and the GP effects associated with the Cls are discussed. |
| 语种 | 英语 |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/38172]  |
| 专题 | 化学研究所_其它 |
| 作者单位 | 1.Chinese Acad Sci, Beijing Natl Lab Mol Sci, Inst Chem, Beijing 100190, Peoples R China 2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China |
| 推荐引用方式 GB/T 7714 | Wu, Yanan,Zhang, Chunfang,Ma, Haitao. Ab initio conical intersections for the Si(D-1) + H-2 reaction system: a lowest five singlet states study[J]. RSC ADVANCES,2017,7(20):12074-12084. |
| APA | Wu, Yanan,Zhang, Chunfang,&Ma, Haitao.(2017).Ab initio conical intersections for the Si(D-1) + H-2 reaction system: a lowest five singlet states study.RSC ADVANCES,7(20),12074-12084. |
| MLA | Wu, Yanan,et al."Ab initio conical intersections for the Si(D-1) + H-2 reaction system: a lowest five singlet states study".RSC ADVANCES 7.20(2017):12074-12084. |
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来源：化学研究所
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