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题名: Excited state non-adiabatic dynamics of pyrrole: A time-resolved photoelectron spectroscopy and quantum dynamics study
作者: Wu, Guorong1, 2, 3;  Neville, Simon P.4;  Schalk, Oliver1, 5;  Sekikawa, Taro1, 6;  Ashfold, Michael N. R.7;  Worth, Graham A.4;  Stolow, Albert1, 8, 9
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2015-02-21
DOI: 10.1063/1.4907529
卷: 142, 期:7
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Physics
英文摘要: The dynamics of pyrrole excited at wavelengths in the range 242-217 nm are studied using a combination of time-resolved photoelectron spectroscopy and wavepacket propagations performed using the multi-configurational time-dependent Hartree method. Excitation close to the origin of pyrrole's electronic spectrum, at 242 and 236 nm, is found to result in an ultrafast decay of the system from the ionization window on a single timescale of less than 20 fs. This behaviour is explained fully by assuming the system to be excited to the A(2)(pi sigma*) state, in accord with previous experimental and theoretical studies. Excitation at shorter wavelengths has previously been assumed to result predominantly in population of the bright A(1)(pi pi*) and B-2(pi pi*) states. We here present time-resolved photoelectron spectra at a pump wavelength of 217 nm alongside detailed quantum dynamics calculations that, together with a recent reinterpretation of pyrrole's electronic spectrum [S. P. Neville and G. A. Worth, J. Chem. Phys. 140, 034317 (2014)], suggest that population of the B-1(pi sigma*) state (hitherto assumed to be optically dark) may occur directly when pyrrole is excited at energies in the near UV part of its electronic spectrum. The B-1(pi sigma*) state is found to decay on a timescale of less than 20 fs by both N-H dissociation and internal conversion to the A(2)(pi sigma*) state. (C) 2015 AIP Publishing LLC.
关键词[WOS]: NEAR-ULTRAVIOLET PHOTOLYSIS ;  CONICAL INTERSECTIONS ;  PHOTODISSOCIATION DYNAMICS ;  EXCITATION-SPECTRA ;  ELECTRONIC STATES ;  DEPENDENT HARTREE ;  ATOM ELIMINATION ;  WAVE-PACKET ;  MOLECULES ;  FURAN
语种: 英语
WOS记录号: WOS:000350547500015
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/146064
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Natl Res Council Canada, Ottawa, ON K1A 0R6, Canada
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Liaoning, Peoples R China
3.Univ Sci & Technol China, Synerget Innovat Ctr Quantum Informat & Quantum P, Hefei 230026, Anhui, Peoples R China
4.Univ Birmingham, Sch Chem, Birmingham B15 2TT, W Midlands, England
5.Stockholm Univ, AlbaNova Univ Ctr, Dept Phys, S-10961 Stockholm, Sweden
6.Hokkaido Univ, Dept Appl Phys, Kita Ku, Sapporo, Hokkaido 0608628, Japan
7.Univ Bristol, Sch Chem, Bristol BS8 1TS, Avon, England
8.Univ Ottawa, Dept Chem, Ottawa, ON K1N 6N5, Canada
9.Univ Ottawa, Dept Phys, Ottawa, ON K1N 6N5, Canada

Recommended Citation:
Wu, Guorong,Neville, Simon P.,Schalk, Oliver,et al. Excited state non-adiabatic dynamics of pyrrole: A time-resolved photoelectron spectroscopy and quantum dynamics study[J]. JOURNAL OF CHEMICAL PHYSICS,2015,142(7).
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