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Ultrafast isomerization in acetylene dication after carbon K-shell ionization

Author

Listed:
  • Zheng Li

    (SLAC National Accelerator Laboratory
    Stanford University)

  • Ludger Inhester

    (Deutsches Elektronen-Synchrotron
    Hamburg Center for Ultrafast Imaging)

  • Chelsea Liekhus-Schmaltz

    (SLAC National Accelerator Laboratory
    Stanford University)

  • Basile F. E. Curchod

    (SLAC National Accelerator Laboratory
    Stanford University)

  • James W. Snyder

    (SLAC National Accelerator Laboratory
    Stanford University)

  • Nikita Medvedev

    (Deutsches Elektronen-Synchrotron
    Czech Academy of Sciences
    Czech Academy of Sciences)

  • James Cryan

    (SLAC National Accelerator Laboratory)

  • Timur Osipov

    (SLAC National Accelerator Laboratory)

  • Stefan Pabst

    (Harvard-Smithsonian Center for Astrophysics)

  • Oriol Vendrell

    (Aarhus University)

  • Phil Bucksbaum

    (SLAC National Accelerator Laboratory
    Stanford University)

  • Todd J. Martinez

    (SLAC National Accelerator Laboratory
    Stanford University)

Abstract

Ultrafast proton migration and isomerization are key processes for acetylene and its ions. However, the mechanism for ultrafast isomerization of acetylene [HCCH]2+ to vinylidene [H2CC]2+ dication remains nebulous. Theoretical studies show a large potential barrier ( > 2 eV) for isomerization on low-lying dicationic states, implying picosecond or longer isomerization timescales. However, a recent experiment at a femtosecond X-ray free-electron laser suggests sub-100 fs isomerization. Here we address this contradiction with a complete theoretical study of the dynamics of acetylene dication produced by Auger decay after X-ray photoionization of the carbon atom K shell. We find no sub-100 fs isomerization, while reproducing the salient features of the time-resolved Coulomb imaging experiment. This work resolves the seeming contradiction between experiment and theory and also calls for careful interpretation of structural information from the widely applied Coulomb momentum imaging method.

Suggested Citation

  • Zheng Li & Ludger Inhester & Chelsea Liekhus-Schmaltz & Basile F. E. Curchod & James W. Snyder & Nikita Medvedev & James Cryan & Timur Osipov & Stefan Pabst & Oriol Vendrell & Phil Bucksbaum & Todd J., 2017. "Ultrafast isomerization in acetylene dication after carbon K-shell ionization," Nature Communications, Nature, vol. 8(1), pages 1-7, December.
    • Handle: RePEc:nat:natcom:v:8:y:2017:i:1:d:10.1038_s41467-017-00426-6
    DOI: 10.1038/s41467-017-00426-6
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