Critical appraisal of excited state nonadiabatic dynamics simulations of 9H-adenine

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	Critical appraisal of excited state nonadiabatic dynamics simulations of 9H-adenine
	Barbatti, Mario 1; Lan, Zhenggang 2; Crespo-Otero, Rachel 1; Szymczak, Jaroslaw J.3,4; Lischka, Hans 4,5; Thiel, Walter 1
刊名	JOURNAL OF CHEMICAL PHYSICS
	2012-12-14
卷号	137 期号:22
英文摘要	In spite of the importance of nonadiabatic dynamics simulations for the understanding of ultrafast photo-induced phenomena, simulations based on different methodologies have often led to contradictory results. In this work, we proceed through a comprehensive investigation of on-the-fly surface-hopping simulations of 9H-adenine in the gas phase using different electronic structure theories (ab initio, semi-empirical, and density functional methods). Simulations that employ ab initio and semi-empirical multireference configuration interaction methods predict the experimentally observed ultrafast deactivation of 9H-adenine with similar time scales, however, through different internal conversion channels. Simulations based on time-dependent density functional theory with six different hybrid and range-corrected functionals fail to predict the ultrafast deactivation. The origin of these differences is analyzed by systematic calculations of the relevant reaction pathways, which show that these discrepancies can always be traced back to topographical features of the underlying potential energy surfaces. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4731649]
WOS标题词	Science & Technology ; Physical Sciences
类目[WOS]	Physics, Atomic, Molecular & Chemical
研究领域[WOS]	Physics
关键词[WOS]	RESOLVED PHOTOELECTRON-SPECTROSCOPY ; MULTICONFIGURATIONAL PERTURBATION-THEORY ; CONFIGURATION-INTERACTION METHODS ; ELECTRONIC RELAXATION DYNAMICS ; 3-STATE CONICAL INTERSECTIONS ; INITIO MOLECULAR-DYNAMICS ; DENSITY-FUNCTIONAL THEORY ; UNITARY-GROUP APPROACH ; NUCLEIC-ACID BASES ; AB-INITIO
收录类别	SCI
语种	英语
WOS记录号	WOS:000312491400004
公开日期	2015-12-24
内容类型	期刊论文
源URL	[http://ir.qibebt.ac.cn/handle/337004/6063]
专题	青岛生物能源与过程研究所_仿真模拟团队
作者单位	1.Max Planck Inst Kohlenforsch, D-45470 Mulheim, Germany 2.Chinese Acad Sci, Qingdao Inst Bioenergy & Bioproc Technol, Qingdao 266101, Peoples R China 3.Univ Basel, Dept Chem, CH-4056 Basel, Switzerland 4.Univ Vienna, Inst Theoret Chem, A-1090 Vienna, Austria 5.Texas Tech Univ, Dept Chem & Biochem, Lubbock, TX 79409 USA
推荐引用方式 GB/T 7714	Barbatti, Mario,Lan, Zhenggang,Crespo-Otero, Rachel,et al. Critical appraisal of excited state nonadiabatic dynamics simulations of 9H-adenine[J]. JOURNAL OF CHEMICAL PHYSICS,2012,137(22).
APA	Barbatti, Mario,Lan, Zhenggang,Crespo-Otero, Rachel,Szymczak, Jaroslaw J.,Lischka, Hans,&Thiel, Walter.(2012).Critical appraisal of excited state nonadiabatic dynamics simulations of 9H-adenine.JOURNAL OF CHEMICAL PHYSICS,137(22).
MLA	Barbatti, Mario,et al."Critical appraisal of excited state nonadiabatic dynamics simulations of 9H-adenine".JOURNAL OF CHEMICAL PHYSICS 137.22(2012).