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学科主题: 物理化学
题名: Nonadiabatic ab initio molecular dynamics of photoisomerization in bridged azobenzene
作者: Gao, Ai-Hua1;  Li, Bin1;  Zhang, Pei-Yu1;  Han, Ke-Li1
通讯作者: 韩克利
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2012-11-28
DOI: 10.1063/1.4767459
卷: 137, 期:20, 页:2043051
收录类别: SCI
文章类型: Article
部门归属: 11
项目归属: 1101
产权排名: 1,1
类目[WOS]: Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Physics
英文摘要: The photoisomerization mechanisms of bridged azobenzene are investigated by means of surface hopping dynamics simulations based on the Zhu-Nakamura theory. In the geometry optimizations and potential energy surface calculations, four minimum-energy conical intersections between the ground state and the lowest excited state are found to play important roles in the trans-cis and cis-trans isomerization processes. The trans-cis photoisomerization proceeds through two minimum-energy conical intersections. Ultrafast pedal motion of the N atoms and twisting of phenyl rings around their N-C bonds allows the molecule to move to a minimum-energy conical intersection, after which surface hopping from S-1 to S-0 occurs. In the S-0 state, further rotation occurs around the N=N bond and two N-C bonds until the azo moiety and phenyl rings complete their isomerization. Finally, the cis form is achieved by subsequent adjustment of the ethylene bridge. In the cis-trans photodynamics, there is one rotational pathway, in the middle of which two CIs are responsible for the surface hopping to the S-0 state. After the nonadiabatic transition, the molecule reaches the trans form through a barrierless pathway and the two phenyl rings and the additional bridge complete their reorientation almost at the same time. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4767459]
关键词[WOS]: CIS-TRANS PHOTOISOMERIZATION ;  SURFACE HOPPING METHOD ;  ZHU-NAKAMURA THEORY ;  ELECTRONIC-TRANSITIONS ;  SCHIFF-BASE ;  SIMULATION ;  MECHANISM ;  ISOMERIZATION ;  STATE
语种: 英语
WOS记录号: WOS:000312252100030
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/117730
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China

Recommended Citation:
Gao, Ai-Hua,Li, Bin,Zhang, Pei-Yu,et al. Nonadiabatic ab initio molecular dynamics of photoisomerization in bridged azobenzene[J]. JOURNAL OF CHEMICAL PHYSICS,2012,137(20):2043051.
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