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Charge and energy sharing in the fragmentation of astrophysically relevant carbon clusters

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Abstract

The breakup of a molecule following a fast collision with an atom in gas phase can be understood as resulting from two steps. In the first step, the atom transfers energy to the molecule, which is thus electronically and vibrationally excited. In the second step, the molecule decays leading to different fragments, while the initial charge, energy, and angular momentum are conserved. Here, we demonstrate that, by maximizing the entropy of the system under these conservation laws, it is possible to reproduce the fragmentation yields resulting from collision experiments. In particular, our model is applied to investigate fragmentation of excited neutral and singly charged carbon clusters and mono-hydrogenated carbon clusters. These species are commonly exposed to energetic ionizing radiation in the interstellar medium, so understanding the key aspects of their fragmentation, in particular the way energy and charge are shared in the process, can be relevant to get a deeper insight on the evolution of carbonaceous species in the universe.

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Acknowledgements

We acknowledge the generous allocation of computer time at the Centro de Computación Científica at the Universidad Autónoma de Madrid (CCC-UAM). The research was conducted in the framework of the COST action CA18212 Molecular Dynamics in the GAS phase (MD-GAS). This work was partially supported by the MICINN—Spanish Ministry of Science and Innovation—projects FIS2016-77889-R, CTQ2016-76061-P, and PID2019-110091GB-I00.

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Authors and Affiliations

  1. Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico, 87545, United States

    Néstor F. Aguirre

  2. Departamento de Química, Módulo 13, Universidad Autónoma de Madrid, 28049, Madrid, Spain

    Sergio Díaz-Tendero, Manuel Alcamí & Fernando Martín

  3. Institute de Physique et Chimie des Matériaux de Strasbourg, Université de Strasbourg, 67000, Strasbourg, France

    Paul-Antoine Hervieux

  4. Institut de Physique Nucléaire d’Orsay, IN2P3-CNRS and Université Paris-Sud, F-91406, Orsay Cedex, France

    Marin Chabot

  5. Institut des Sciences Moléculaires d’Orsay, INP-CNRS and Université Paris-Sud, F-91405, Orsay Cedex, France

    Karine Béroff

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  1. Néstor F. Aguirre
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Correspondence to Néstor F. Aguirre or Sergio Díaz-Tendero.

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Aguirre, N.F., Díaz-Tendero, S., Hervieux, PA. et al. Charge and energy sharing in the fragmentation of astrophysically relevant carbon clusters. Theor Chem Acc 140, 22 (2021). https://doi.org/10.1007/s00214-020-02702-z

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