Nonadiabatic dynamics simulation of keto isocytosine: a comparison of dynamical performance of different electronic-structure methods

doi:10.1039/c7cp01732d

	Nonadiabatic dynamics simulation of keto isocytosine: a comparison of dynamical performance of different electronic-structure methods
	Hu, Deping 1,2,3; Liu, Yan Fang 1,2,3; Sobolewski, Andrzej L.4; Lan, Zhenggang 1,2,3
	2017-08-07
发表期刊	PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷号	19 期号:29 页码:19168-19177
摘要	The nonadiabatic dynamics of keto isocytosine in the gas phase has been investigated using the on-the-fly trajectory surface hopping method based on two electronic-structure methods: SA-CASSCF and ADC(2). The resuLts estimate an excited-state Lifetime of around 1000 fs at the SA-CASSCF level, while a much shorter Lifetime of 250-350 fs is obtained at the ADC(2) level. Although three conical intersections (Cis) (Ethyl. 1, Ethyl. 11 and C=0 stretching) are relevant to the nonadiabatic decay of keto isocytosine, their contributions to the nonadiabatic decay are highly dependent on the electronic structure methods employed in the dynamics simulation. The Ethyl. 11 CI is the main channel in the dynamics simulations at the SA-CASSCF level, while the C=0 stretching CI becomes dominant at the ADC(2) Levels. Other high-level electronic-structure methods (MR-CISD and MS-CASPT2) are involved to benchmark our dynamics resuLts. Through the analysis of the reaction pathways from the ground state minimum to the relevant Cls, we expect that the excited-state dynamical features obtained at the MR-CISD and MS-CASPT2 levels should be very similar to those at the SA-CASSCF level. The comparison of resuLts obtained using different excited-state electronic-structure methods could provide guidance for further studies of similar systems.
文章类型	Article
WOS标题词	Science & Technology ; Physical Sciences
DOI	10.1039/c7cp01732d
关键词[WOS]	EXCITED-STATE DYNAMICS ; NUCLEIC-ACID BASES ; DENSITY-FUNCTIONAL THEORY ; GAS-PHASE CYTOSINE ; AB-INITIO ; PROGRAM SYSTEM ; MOLECULAR-DYNAMICS ; COUPLED-CLUSTER ; ENERGY-TRANSFER ; RNA BASES
收录类别	SCI
语种	英语
WOS研究方向	Chemistry ; Physics
项目资助者	NSFC(21673266 ; Natural Science Foundation of Shandong Province for Distinguished Young Scholars(JQ201504) ; Doctoral Foundation of Shandong Province(BS2015SW012) ; 21607164)
WOS类目	Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS记录号	WOS:000406334300036
引用统计
文献类型	期刊论文
条目标识符	http://ir.qibebt.ac.cn/handle/337004/9612
专题	先进材料理论与模拟团队（过去）
作者单位	1.Chinese Acad Sci, Qingdao Inst Bioenergy & Bioproc Technol, Key Lab Biobased Mat, Qingdao 266101, Shandong, Peoples R China 2.Chinese Acad Sci, Qingdao Inst Bioenergy & Bioproc Technol, Qingdao Key Lab Solar Energy Utilizat & Energy St, Qingdao 266101, Shandong, Peoples R China 3.Univ Chinese Acad Sci, Beijing 100049, Peoples R China 4.Polish Acad Sci, Inst Phys, PL-02668 Warsaw, Poland
推荐引用方式 GB/T 7714	Hu, Deping,Liu, Yan Fang,Sobolewski, Andrzej L.,et al. Nonadiabatic dynamics simulation of keto isocytosine: a comparison of dynamical performance of different electronic-structure methods[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2017,19(29):19168-19177.
APA	Hu, Deping,Liu, Yan Fang,Sobolewski, Andrzej L.,&Lan, Zhenggang.(2017).Nonadiabatic dynamics simulation of keto isocytosine: a comparison of dynamical performance of different electronic-structure methods.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,19(29),19168-19177.
MLA	Hu, Deping,et al."Nonadiabatic dynamics simulation of keto isocytosine: a comparison of dynamical performance of different electronic-structure methods".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 19.29(2017):19168-19177.