中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
Nonadiabatic Decay Dynamics of a Benzylidene Malononitrile

文献类型:期刊论文

作者Lan, Zhenggang1; Lu, You2; Weingart, Oliver2; Thiel, Walter2
刊名JOURNAL OF PHYSICAL CHEMISTRY A
出版日期2012-02-16
卷号116期号:6页码:1510-1518
中文摘要
Abstract Image

The photoinduced nonadiabatic decay dynamics of 2-[4-(dimethylamino)benzylidene]malononitrile (DMN) in the gas phase is investigated at the semiempirical OM2/MRCI level using surface hopping simulations. A lifetime of 1.2 ps is predicted for the S1 state, in accordance with experimental observation. The dominant reaction coordinate is found to be the twisting around the C7═C8 double bond accompanied by pronounced pyramidalization at the C8 atom. Motion along this coordinate leads to the lowest-energy conical intersection (CI01α). Several other S0/S1 conical intersections have also been located by full optimization but play no role in the dynamics. The time-resolved fluorescence spectrum of DMN is simulated by computing emission energies and oscillator strengths along the trajectories. It compares well with the experimental spectrum. The use of different active spaces in the OM2/MRCI calculations yields similar results and thus demonstrates their internal consistency

英文摘要The photoinduced nonadiabatic decay dynamics of 2[4-(dimethylamino)benzylidene]malononitrile.(DMN) in the gas phase is investigated at the semiempirical OM2/MRCI level using surface hopping simulations. A lifetime of 1.2 ps is predicted for the S, state, in accordance with experimental observation. The dominant reaction coordinate is found to be the twisting around the C7=C8 double bond accompanied by pronounced pyramidalization at the C8 atom. Motion along this coordinate leads to the lowest-energy conical intersection (CI01 alpha). Several other S-0/S-1 conical intersections have also been located by full optimization but play no role in the dynamics. The time-resolved fluorescence spectrum of DMN is simulated by computing emission energies and oscillator strengths along the trajectories. It compares well with the experimental spectrum. The use of different active spaces in the OM2/MRCI calculations yields similar results and thus demonstrates their internal consistency.
WOS标题词Science & Technology ; Physical Sciences
学科主题仿真与模拟
类目[WOS]Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
研究领域[WOS]Chemistry ; Physics
关键词[WOS]DENSITY-FUNCTIONAL-THEORY ; FLUORESCENT MOLECULAR ROTORS ; POLARIZABLE CONTINUUM MODEL ; TEMPERATURE IONIC LIQUIDS ; PUSH-PULL CHROMOPHORES ; SEMIEMPIRICAL METHODS ; CONICAL INTERSECTIONS ; EXCITED-STATES ; 2ND-HARMONIC GENERATION ; POTENT UNCOUPLER
收录类别SCI
语种英语
WOS记录号WOS:000300277700003
公开日期2012-11-12
源URL[http://ir.qibebt.ac.cn:8080/handle/337004/1317]  
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.Chinese Acad Sci, Qingdao Inst Bioenergy & Bioproc Technol, Qingdao 266101, Shandong, Peoples R China
2.Max Planck Inst Kohlenforsch, D-45470 Mulheim, Germany
推荐引用方式
GB/T 7714
Lan, Zhenggang,Lu, You,Weingart, Oliver,et al. Nonadiabatic Decay Dynamics of a Benzylidene Malononitrile[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2012,116(6):1510-1518.
APA Lan, Zhenggang,Lu, You,Weingart, Oliver,&Thiel, Walter.(2012).Nonadiabatic Decay Dynamics of a Benzylidene Malononitrile.JOURNAL OF PHYSICAL CHEMISTRY A,116(6),1510-1518.
MLA Lan, Zhenggang,et al."Nonadiabatic Decay Dynamics of a Benzylidene Malononitrile".JOURNAL OF PHYSICAL CHEMISTRY A 116.6(2012):1510-1518.

入库方式: OAI收割

来源:青岛生物能源与过程研究所

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