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学科主题: 物理化学
题名: Nonadiabatic dynamics study of bridged-azobenzene by the time-dependent density functional tight-binding method
作者: Fan, Guohong1;  Liu, Jianyong1;  He, Guozhong1
通讯作者: 刘建勇
关键词: Nonadiabatic dynamics ;  Photo-isomerization ;  Zhu-Nakamura theory ;  Bridged-azobenzene ;  Time-dependent density functional tight-binding method
刊名: COMPUTATIONAL AND THEORETICAL CHEMISTRY
发表日期: 2013-11-01
DOI: 10.1016/j.comptc.2013.08.018
卷: 1023, 页:10-18
收录类别: SCI
合作性质: 
文章类型: Article
部门归属: 11
项目归属: 1101
产权排名: 待补充
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical
资助者: 1,1
研究领域[WOS]: Chemistry
英文摘要: Time-dependent density functional tight-binding (TD-DFTB) method is a fast electronic structure method for excited states properties of large systems with the accuracy close to pure TDDFT method. In this paper, we use the TD-DFTB method to study nonadiabatic molecular dynamics of large systems where the Zhu-Nakamura theory is used to estimate the probabilities of nonadiabatic transition between the excited and ground states in the surface hopping procedure. To show the applicability of the method to complex molecular systems, on-the-fly nonadiabatic dynamics calculations combined with the TD-DFTB method are implemented in the mechanism study of ethylene-bridged azobenzene photoisomerization. The results show that the nonadiabatic dynamics can obtain a reasonable result of the whole isomerization process, which are consistent with other theoretical results and the experimental observation. The result also demonstrates that TD-DFTB nonadiabatic dynamics is an efficient tool for the exploration of the photo dynamics in large scale molecular systems. (C) 2013 Elsevier B.V. All rights reserved.
关键词[WOS]: CURVE CROSSING PROBLEMS ;  ZHU-NAKAMURA THEORY ;  EXCITED-STATE PROPERTIES ;  SURFACE HOPPING METHOD ;  MOLECULAR-DYNAMICS ;  COMPLEX MATERIALS ;  WAVE-PACKET ;  DFTB METHOD ;  SCC-DFTB ;  TRANSITION
语种: 英语
原文出处: 查看原文
WOS记录号: WOS:000326433500003
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/119590
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:
Fan, Guohong,Liu, Jianyong,He, Guozhong. Nonadiabatic dynamics study of bridged-azobenzene by the time-dependent density functional tight-binding method[J]. COMPUTATIONAL AND THEORETICAL CHEMISTRY,2013,1023:10-18.
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