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  Spectroscopic Signature of Chemical Bond Dissociation Revealed by Calculated Core-Electron Spectra

Inhester, L., Li, Z., Zhu, X., Medvedev, N., & Wolf, T. J. A. (2019). Spectroscopic Signature of Chemical Bond Dissociation Revealed by Calculated Core-Electron Spectra. The Journal of Physical Chemistry Letters, 10(21), 6536-6544. doi:10.1021/acs.jpclett.9b02370.

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Item Permalink: https://hdl.handle.net/21.11116/0000-0005-D900-6 Version Permalink: https://hdl.handle.net/21.11116/0000-0007-2153-6
Genre: Journal Article

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Comparison of calculated XPS and AES data with available experimental data, discussionon the impact of finite-time resolution in realistic experimental setups, and complementary analysis of the charge transfer upon core–shell ionization employing the classical over-the-barrier model andthe MCTDH simulation
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 Creators:
Inhester, L.1, Author
Li, Z.2, 3, 4, Author           
Zhu, X.5, Author
Medvedev, Nikita6, 7, Author
Wolf, T. J. A.5, Author
Affiliations:
1Center for Free-Electron Laser Science, DESY, ou_persistent22              
2School of Physics, Peking University, ou_persistent22              
3International 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              
4Miller Group, Atomically Resolved Dynamics Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_persistent22              
5Stanford PULSE Institute, SLAC National Accelerator Laboratory, ou_persistent22              
6Institute of Physics Czech Academy of Science, ou_persistent22              
7Institute of Plasma Physics, Czech Academy of Science, ou_persistent22              

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 Abstract: The advent of ultrashort soft X-ray pulse sources permits the use of established gas-phase spectroscopy methods to investigate ultrafast photochemistry in isolated molecules with element and site specificity. In the present study, we simulate excited-state wavepacket dynamics of a prototypical process, the ultrafast photodissociation of methyl iodide. Using the simulation, we calculate time-dependent excited-state carbon edge photoelectron and Auger electron spectra. We observe distinct signatures in both types of spectra and show their direct connection to C–I bond dissociation and charge rearrangement processes in the molecule. We demonstrate at the CH3I molecule that the observed signatures allow us to map the time-dependent dynamics of ultrafast photoinduced bond breaking with unprecedented detail.

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Language(s): eng - English
 Dates: 2019-08-132019-10-072019-10-072019-11-07
 Publication Status: Issued
 Pages: 9
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: arXiv: 1908.06930
DOI: 10.1021/acs.jpclett.9b02370
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Project name : The authors thank Oriol Vendrell, Markus Ilchen, Dwayne Miller, Steven Vancoillie, Valera Veryazov, and Todd Martinez for helpful discussions. This work was supported by the AMOS program within the Chemical Sciences, Geosciences, and Biosciences Division of the Office of Basic Energy Sciences, Office of Science, U.S. Department of Energy. Z.L. is grateful to the Volkswagen Foundation for financial support through a Peter Paul Ewald postdoctoral fellowship. T.J.A.W. thanks the German National Academy of Sciences Leopoldina for a fellowship (Grant No. LPDS2013-14). Partial financial support from the Czech Ministry of Education, Youth and Sports, Czech Republic (Grants LTT17015 and LM2015083) is acknowledged by N.M.
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Title: The Journal of Physical Chemistry Letters
  Abbreviation : J. Phys. Chem. Lett.
Source Genre: Journal
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Publ. Info: Washington, DC : American Chemical Society
Pages: 9 Volume / Issue: 10 (21) Sequence Number: - Start / End Page: 6536 - 6544 Identifier: CoNE: https://pure.mpg.de/cone/journals/resource/1948-7185