Nonadiabatic dynamics study of bridged-azobenzene by the time-dependent density functional tight-binding method

	Nonadiabatic dynamics study of bridged-azobenzene by the time-dependent density functional tight-binding method
	Fan, Guohong; Liu, Jianyong; He, Guozhong
刊名	computational and theoretical chemistry
	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
通讯作者	刘建勇
产权排序	待补充
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.
学科主题	物理化学
WOS标题词	science & technology ; physical sciences
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
内容类型	期刊论文
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.