Nonadiabatic dynamics study of bridged-azobenzene by the time-dependent density functional tight-binding method
文献类型：期刊论文
| 作者 | Fan, Guohong; Liu, Jianyong; He, Guozhong |
| 刊名 | computational and theoretical chemistry
 |
| 出版日期 | 2013-11-01 |
| 卷号 | 1023页码:10-18 |
| 关键词 | Nonadiabatic dynamics Photo-isomerization Zhu-Nakamura theory Bridged-azobenzene Time-dependent density functional tight-binding method |
| 产权排序 | 待补充 |
| 通讯作者 | 刘建勇 |
| 合作状况 | 英 |
| 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. |
| WOS标题词 | science & technology ; physical sciences |
| 学科主题 | 物理化学 |
| 类目[WOS] | chemistry, physical |
| 研究领域[WOS] | chemistry |
| 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 |
| 收录类别 | SCI |
| 资助信息 | 1，1 |
| 原文出处 | 18 |
| 语种 | 英语 |
| WOS记录号 | WOS:000326433500003 |
| 公开日期 | 2014-09-11 |
| 源URL | [http://159.226.238.44/handle/321008/119590]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 作者单位 | Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China |
| 推荐引用方式 GB/T 7714 | 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. |
| APA | Fan, Guohong,Liu, Jianyong,&He, Guozhong.(2013).Nonadiabatic dynamics study of bridged-azobenzene by the time-dependent density functional tight-binding method.computational and theoretical chemistry,1023,10-18. |
| MLA | Fan, Guohong,et al."Nonadiabatic dynamics study of bridged-azobenzene by the time-dependent density functional tight-binding method".computational and theoretical chemistry 1023(2013):10-18. |
入库方式： OAI收割
来源：大连化学物理研究所
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