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
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出版日期 | 2012-02-16 |
卷号 | 116期号:6页码:1510-1518 |
中文摘要 | ![]() 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 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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