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  Non-Born-Oppenheimer dynamics of the photoionized Zundel cation: A quantum wavepacket and surface-hopping study

Li, Z., Madjet, M.-E.-A., & Vendrell, O. (2013). Non-Born-Oppenheimer dynamics of the photoionized Zundel cation: A quantum wavepacket and surface-hopping study. The Journal of Chemical Physics, 138(9): 094313. doi:10.1063/1.4793274.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-002B-24F2-A Version Permalink: http://hdl.handle.net/11858/00-001M-0000-002B-24F3-8
Genre: Journal Article

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2013
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© AIP Publishing LLC. This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing.
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http://dx.doi.org/10.1063/1.4793274 (Publisher version)
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 Creators:
Li, Zheng1, 2, 3, Author              
Madjet, Mohamed El-Amine2, Author
Vendrell, Oriol2, Author
Affiliations:
1International Max Planck Research School for Ultrafast Imaging & Structural Dynamics (IMPRS-UFAST), Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_2266714              
2Center for Free-Electron Laser Science, DESY, Notkestrasse 85, D-22607 Hamburg, Germany, ou_persistent22              
3Department of Physics, University of Hamburg, D-20355 Hamburg, Germany, ou_persistent22              

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Free keywords: Protons; Ionization; Wave functions; Excited states; Non adiabatic reactions
 Abstract: The ultrafast fragmentation of the Zundel cation H+(H2O)2 after photoionization is studied by quantum-dynamics with the multiconfiguration time-dependent Hartree method and with surface-hopping approaches. A picture emerges in which the correlated motion of the electron hole and the shared proton leads to localization of the two positively charged entities at opposite sides of the Zundel dication in less than 10 fs followed by Coulomb explosion. Electronic non-adiabatic effects play a crucial role in the fragmentation dynamics. The photoionization spectrum of the cluster between 20 and 24 eV is calculated quantum-dynamically and its features explained. Two- and three-body fragmentation channels accessible by outer-valence ionization are also calculated and the branching ratios as a function of ionization energy are discussed. A good agreement between the quantum-dynamical treatment and surface-hopping is obtained for observables for which both methods are applied.

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Language(s): eng - English
 Dates: 2013-01-032013-02-082013-03-052013-03-07
 Publication Status: Published in print
 Pages: 11
 Publishing info: -
 Table of Contents: -
 Rev. Method: Peer
 Identifiers: DOI: 10.1063/1.4793274
 Degree: -

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Title: The Journal of Chemical Physics
  Other : J. Chem. Phys.
Source Genre: Journal
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Publ. Info: Woodbury, N.Y. : American Institute of Physics
Pages: - Volume / Issue: 138 (9) Sequence Number: 094313 Start / End Page: - Identifier: ISSN: 0021-9606
CoNE: /journals/resource/954922836226