Ultrafast isomerization in acetylene dication after carbon K-shell ionization

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 and Todd J. Martinez ()
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Zheng Li: SLAC National Accelerator Laboratory
Ludger Inhester: Deutsches Elektronen-Synchrotron
Chelsea Liekhus-Schmaltz: SLAC National Accelerator Laboratory
Basile F. E. Curchod: SLAC National Accelerator Laboratory
James W. Snyder: SLAC National Accelerator Laboratory
Nikita Medvedev: Deutsches Elektronen-Synchrotron
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
Todd J. Martinez: SLAC National Accelerator Laboratory

Nature Communications, 2017, vol. 8, issue 1, 1-7

Abstract: 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.

Date: 2017
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DOI: 10.1038/s41467-017-00426-6

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