Symmetry-breaking dynamics of a photoionized carbon dioxide dimer

Ester Livshits, Dror M. Bittner, Florian Trost, Severin Meister, Hannes Lindenblatt, Rolf Treusch, Krishnendu Gope, Thomas Pfeifer, Roi Baer (), Robert Moshammer and Daniel Strasser ()
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Ester Livshits: The Hebrew University of Jerusalem
Dror M. Bittner: The Hebrew University of Jerusalem
Florian Trost: Max Planck Institute for Nuclear Physics
Severin Meister: Max Planck Institute for Nuclear Physics
Hannes Lindenblatt: Max Planck Institute for Nuclear Physics
Rolf Treusch: Deutsches Elektronen-Synchrotron DESY
Krishnendu Gope: The Hebrew University of Jerusalem
Thomas Pfeifer: Max Planck Institute for Nuclear Physics
Roi Baer: The Hebrew University of Jerusalem
Robert Moshammer: Max Planck Institute for Nuclear Physics
Daniel Strasser: The Hebrew University of Jerusalem

Nature Communications, 2024, vol. 15, issue 1, 1-6

Abstract: Abstract Photoionization can initiate structural reorganization of molecular matter and drive formation of new chemical bonds. Here, we used time-resolved extreme ultraviolet (EUV) pump – EUV probe Coulomb explosion imaging of carbon dioxide dimer ion $${\left({{{\rm{C}}}}{{{{\rm{O}}}}}_{2}\right)}_{2}^{+}$$ C O 2 2 + dynamics, that combined with ab initio molecular dynamics simulations, revealed unexpected asymmetric structural rearrangement. We show that ionization by the pump pulse induces rearrangement from the slipped-parallel (C2h) geometry of the neutral $${{{\rm{C}}}}{{{{\rm{O}}}}}_{2}$$ C O 2 dimer towards a T-shaped (C2v) structure on the ~100 fs timescale, although the most stable slipped-parallel (C2h) structure of the ionic dimer. Moreover, we find that excited states of the ionized $${{{\rm{C}}}}{{{{\rm{O}}}}}_{2}$$ C O 2 dimer can exhibit formation of a $${{{{\rm{CO}}}}}_{3}$$ CO 3 moiety in the $${{{{\rm{C}}}}}_{2}{{{{\rm{O}}}}}_{4}^{+}\,$$ C 2 O 4 + complex that can persist even after a suitably time-delayed second photoionization in a metastable $${{{{\rm{C}}}}}_{2}{{{{\rm{O}}}}}_{4}^{2+}$$ C 2 O 4 2 + dication. Our results suggest that charge asymmetry plays an important role in the ionization-induced dynamics in such dimers that are present in $${{{\rm{C}}}}{{{{\rm{O}}}}}_{2}$$ C O 2 rich environments.

Date: 2024
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DOI: 10.1038/s41467-024-50759-2

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