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  Ultrafast hydrogen migration in acetylene cation driven by non-adiabatic effects

Madjet, M.-E.-A., Li, Z., & Vendrell, O. (2013). Ultrafast hydrogen migration in acetylene cation driven by non-adiabatic effects. The Journal of Chemical Physics, 138(9): 094311. doi:10.1063/1.4793215.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-002B-24E3-C Version Permalink: http://hdl.handle.net/11858/00-001M-0000-002B-24E4-A
Genre: Journal Article

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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/10.1063/1.4793215 (Publisher version)
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 Creators:
Madjet, Mohamed El-Amine1, Author
Li, Zheng1, 2, 3, Author              
Vendrell, Oriol1, Author
Affiliations:
1Center for Free-Electron Laser Science, DESY, Notkestrasse 85, D-22607 Hamburg, Germany, ou_persistent22              
2International 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              
3Department of Physics, University of Hamburg, D-20355 Hamburg, Germany, ou_persistent22              

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Free keywords: Isomerization; Ground states; Excited states; Non adiabatic reactions; Surface dynamics
 Abstract: Non-adiabatic dynamics of the acetylene cation is investigated using mixed quantum-classical dynamics based on trajectory surface hopping. To describe the non-adiabatic effects, two surface hopping methods are used, namely, Tully’s fewest switches and Landau-Zener surface hopping. Similarities and differences between the results based on those two methods are discussed. We find that the photoionization of acetylene into the first excited state A2Σg+ drives the molecule from the linear structure to a trans-bent structure. Through a conical intersection the acetylene cation can relax back to either the ground state of acetylene or vinylidene. We conclude that hydrogen migration always takes place after non-radiative electronic relaxation to the ground state of the monocation. Based on the analysis of correlation functions we identify coherent oscillations between acetylene and vinylidene with a period of about 70 fs after the electronic relaxation.

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Language(s): eng - English
 Dates: 2012-12-182013-02-072013-03-052013-03-07
 Publication Status: Published in print
 Pages: 9
 Publishing info: -
 Table of Contents: -
 Rev. Method: Peer
 Identifiers: DOI: 10.1063/1.4793215
 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: 094311 Start / End Page: - Identifier: ISSN: 0021-9606
CoNE: /journals/resource/954922836226