- Physical Review Journals
All JournalsPhysics Magazine

Physical Review A

Reuse & Permissions

It is not necessary to obtain permission to reuse this article or its components as it is available under the terms of the Creative Commons Attribution 4.0 International license. This license permits unrestricted use, distribution, and reproduction in any medium, provided attribution to the author(s) and the published article's title, journal citation, and DOI are maintained. Please note that some figures may have been included with permission from other third parties. It is your responsibility to obtain the proper permission from the rights holder directly for these figures.

Export citation

Export citation

Choose format for download:

Download Citation
  • Open Access

Spatial and temporal evolution of ionic fragments produced by deep core-level ionization

Oksana Travnikova1,2,*, Ji-Cai Liu3,†, Ralph Püttner4, Kari Jänkälä5, Nicolas Sisourat1, Tatiana Marchenko1,2, Renaud Guillemin1,2, Denis Céolin2, Maria Novella Piancastelli1 et al.

Faris Gel'mukhanov6,7,8, Marc Simon1,2, and Victor Kimberg6,‡

  • *Contact author: oksana.travnikova@sorbonne-universite.fr
  • †Contact author: jicailiu@ncepu.edu.cn
  • ‡Contact author: kimberg@kth.se
PDF

Phys. Rev. A 113, 012823 – Published 23 January, 2026

DOI: https://doi.org/10.1103/6bdq-fwrd

Abstract

Multiply charged molecules fragment under Coulomb repulsion, leaving characteristic fingerprints in ensuing electronic decay. Using K-shell ionization of HCl as a benchmark, we identify metastable intermediates that persist to internuclear separations beyond 100 a.u., where weakened Coulomb interactions enable the emergence of narrow atomic lines, while short-lived states decay at smaller separations, producing broad, red-shifted backgrounds. This work provides a previously missing dynamical description of coupled electronic and nuclear evolution in the Coulomb fragmentation regime.

View figure in article

Physics Subject Headings (PhySH)

Article Text

References (50)

  1. T. A. Carlson, in Desorption Induced by Electronic Transitions DIET I, edited by N. H. Tolk, M. M. Traum, J. C. Tully, and T. E. Madey (Springer, Berlin, 1983), pp. 169–182.
  2. J. W. McManus, F. Allum, J. Featherstone, C. Lam, and M. Brouard, J. Phys. Chem. A 128, 3220 (2024).
  3. H. Yuan, Y. Gao, B. Yang, S. Gu, H. Lin, D. Guo, J. Liu, S. Zhang, X. Ma, et al., Phys. Rev. Lett. 133, 193002 (2024).
  4. C. A. Schouder, A. S. Chatterley, J. D. Pickering, and H. Stapelfeldt, Annu. Rev. Phys. Chem. 73, 323 (2022).
  5. S. Kazandjian, J. Rist, M. Weller, F. Wiegandt, D. Aslitürk, S. Grundmann, M. Kircher, G. Nalin, D. Pitters, I. Vela Pérez, M. Waitz, G. Schiwietz, B. Griffin, J. B. Williams, R. Dörner, M. Schöffler, T. Miteva, F. Trinter, T. Jahnke, and N. Sisourat, Phys. Rev. A 98, 050701(R) (2018).
  6. B. Liu and Y. Yang, Appl. Sci. 12, 5014 (2022).
  7. M. N. Piancastelli, T. Marchenko, R. Guillemin, L. Journel, O. Travnikova, I. Ismail, and M. Simon, Rep. Prog. Phys. 83, 016401 (2020).
  8. N. Boudjemia, K. Jänkälä, T. Gejo, K. Nagaya, K. Tamasaku, M. Huttula, M. N. Piancastelli, M. Simon, and M. Oura, Phys. Chem. Chem. Phys. 21, 5448 (2019).
  9. S. Kosugi, F. Koike, M. Iizawa, M. Oura, T. Gejo, K. Tamasaku, J. R. Harries, R. Guillemin, M. N. Piancastelli, M. Simon, and Y. Azuma, Phys. Rev. Lett. 124, 183001 (2020).
  10. P. J. Ho, D. Ray, C. S. Lehmann, A. E. A. Fouda, R. W. Dunford, E. P. Kanter, G. Doumy, L. Young, D. A. Walko, X. Zheng, L. Cheng, and S. H. Southworth, J. Chem. Phys. 158, 134304 (2023).
  11. O. Travnikova, F. Trinter, M. Agåker, G. Visentin, J. Andersson, L. Kjellsson, I. Ismail, N. Velasquez, D. Koulentianos, M. Harder, Z. Yin, J. Söderström, T. Marchenko, R. Guillemin, O. D. McGinnis, H. Ågren, S. Fritzsche, M. Simon, J.-E. Rubensson, and J. Nordgren, Phys. Rev. Lett. 134, 063003 (2025).
  12. S. Carniato, R. Püttner, I. Ismail, D. Peng, O. Travnikova, T. Marchenko, R. Guillemin, D. Céolin, A. Verma, N. Velasquez, M. Meyer, M. N. Piancastelli, and M. Simon, J. Phys. Chem. Lett. 16, 9362 (2025).
  13. B. Richard, R. Boll, S. Banerjee, J. M. Schäfer, Z. Jurek, G. Kastirke, K. Fehre, M. S. Schöffler, N. Anders, T. M. Baumann, S. Eckart, B. Erk, A. D. Fanis, R. Dörner, S. Grundmann, P. Grychtol, M. Hofmann, M. Ilchen, M. Kircher, K. Kubicek, et al., Science 389, 650 (2025).
  14. L. Fang, T. Osipov, B. Murphy, F. Tarantelli, E. Kukk, J. P. Cryan, M. Glownia, P. H. Bucksbaum, R. N. Coffee, M. Chen, C. Buth, and N. Berrah, Phys. Rev. Lett. 109, 263001 (2012).
  15. B. Rudek, S.-K. Son, L. Foucar, S. W. Epp, B. Erk, R. Hartmann, M. Adolph, R. Andritschke, A. Aquila, N. Berrah, C. Bostedt, J. Bozek, N. Coppola, F. Filsinger, H. Gorke, T. Gorkhover, H. Graafsma, L. Gumprecht, A. Hartmann, G. Hauser, et al., Nat. Photon. 6, 858 (2012).
  16. A. Rudenko, L. Inhester, K. Hanasaki, X. Li, S. J. Robatjazi, B. Erk, R. Boll, K. Toyota, Y. Hao, O. Vendrell, C. Bomme, E. Savelyev, B. Rudek, L. Foucar, S. H. Southworth, C. S. Lehmann, B. Kraessig, T. Marchenko, M. Simon, K. Ueda, et al., Nature (London) 546, 129 (2017).
  17. T. J. A. Wolf, F. Holzmeier, I. Wagner, N. Berrah, C. Bostedt, J. Bozek, P. Bucksbaum, R. Coffee, J. Cryan, J. Farrell, R. Feifel, T. J. Martinez, B. McFarland, M. Mucke, S. Nandi, F. Tarantelli, I. Fischer, and M. Gühr, Appl. Sci. 7, 681 (2017).
  18. J. Stöhr, The Nature of X-Rays and Their Interactions with Matter, 1st ed. (Springer, New York, 2023).
  19. P. Morin and I. Nenner, Phys. Rev. Lett. 56, 1913 (1986).
  20. P. Sałek, F. Gel'mekhanov, and H. Ågren, Phys. Rev. A 59, 1147 (1999).
  21. F. Gel'mukhanov, M. Odelius, S. P. Polyutov, A. Föhlisch, and V. Kimberg, Rev. Mod. Phys. 93, 035001 (2021).
  22. E. Kukk, H. Aksela, O.-P. Sairanen, S. Aksela, A. Kivimäki, E. Nõmmiste, A. Ausmees, A. Kikas, S. J. Osborne, and S. Svensson, J. Chem. Phys. 104, 4475 (1996).
  23. H. Sann, T. Havermeier, C. Müller, H.-K. Kim, F. Trinter, M. Waitz, J. Voigtsberger, F. Sturm, T. Bauer, R. Wallauer, D. Schneider, M. Weller, C. Goihl, J. Tross, K. Cole, J. Wu, M. S. Schöffler, H. Schmidt-Böcking, T. Jahnke, M. Simon, , Phys. Rev. Lett. 117, 243002 (2016).
  24. M. Hrast, M. Ljubotina, and M. Žitnik, Phys. Chem. Chem. Phys. 27, 1473 (2025).
  25. E. Ertan, V. Savchenko, N. Ignatova, V. Vaz da Cruz, R. C. Couto, S. Eckert, M. Fondell, M. Dantz, B. Kennedy, T. Schmitt, A. Pietzsch, A. Föhlisch, F. Gel'mukhanov, M. Odelius, and V. Kimberg, Phys. Chem. Chem. Phys. 20, 14384 (2018).
  26. O. Travnikova, V. Kimberg, R. Flammini, X.-J. Liu, M. Patanen, C. Nicolas, S. Svensson, and C. Miron, J. Phys. Chem. Lett. 4, 2361 (2013).
  27. O. Travnikova, E. Kukk, F. Hosseini, S. Granroth, E. Itälä, T. Marchenko, R. Guillemin, I. Ismail, R. Moussaoui, L. Journel, J. Bozek, R. Püttner, P. Krasnov, V. Kimberg, F. Gel'mukhanov, M. N. Piancastelli, and M. Simon, Phys. Chem. Chem. Phys. 24, 5842 (2022).
  28. A. G. Kochur, V. L. Sukhorukov, A. J. Dudenko, and P. V. Demekhin, J. Phys. B: At. Mol. Opt. Phys. 28, 387 (1995).
  29. M. N. Mirakhmedov and E. S. Parilis, J. Phys. B: At. Mol. Opt. Phys. 21, 795 (1988).
  30. A. P. Chaynikov, A. G. Kochur, A. I. Dudenko, I. D. Petrov, and V. A. Yavna, Phys. Scr. 98, 025406 (2023).
  31. F. von Busch, U. Kuetgens, J. Doppelfeld, and S. Fritzsche, Phys. Rev. A 59, 2030 (1999).
  32. S.-M. Huttula, P. Lablanquie, L. Andric, J. Palaudoux, M. Huttula, S. Sheinerman, E. Shigemasa, Y. Hikosaka, K. Ito, and F. Penent, Phys. Rev. Lett. 110, 113002 (2013).
  33. O. Travnikova, T. Marchenko, G. Goldsztejn, K. Jänkälä, N. Sisourat, S. Carniato, R. Guillemin, L. Journel, D. Céolin, R. Püttner, H. Iwayama, E. Shigemasa, M. N. Piancastelli, and M. Simon, Phys. Rev. Lett. 116, 213001 (2016).
  34. O. Travnikova, N. Sisourat, T. Marchenko, G. Goldsztejn, R. Guillemin, L. Journel, D. Céolin, I. Ismail, A. F. Lago, R. Püttner, M. N. Piancastelli, and M. Simon, Phys. Rev. Lett. 118, 213001 (2017).
  35. J.-P. Rueff, J. M. Ablett, D. Céolin, D. Prieur, T. Moreno, V. Balédent, B. Lassalle-Kaiser, J. E. Rault, M. Simon, and A. Shukla, J. Synchrotron Radiat. 22, 175 (2015).
  36. D. Céolin, J. M. Ablett, D. Prieur, T. Moreno, J.-P. Rueff, T. Marchenko, L. Journel, R. Guillemin, B. Pilette, T. Marin, and M. Simon, J. Electron Spectrosc. Relat. Phenom. 190, 188 (2013).
  37. M. F. Gu, Can. J. Phys. 86, 675 (2008).
  38. K. G. Dyall, I. P. Grant, C. T. Johnson, F. A. Parpia, and E. P. Plummer, Comput. Phys. Commun. 55, 425 (1989).
  39. L. Asplund, P. Kelfve, B. Blomster, H. Siegbahn, and K. Siegbahn, Phys. Scr. 16, 268 (1977).
  40. C. Nicolas and C. Miron, J. Electron Spectrosc. Relat. Phenom. 185, 267 (2012).
  41. S. Kučas and V. Jonauskas, Phys. Rev. A 108, 022810 (2023).
  42. A. Chaynikov, A. Kochur, and A. Dudenko, J. Electron Spectrosc. Relat. Phenom. 279, 147522 (2025).
  43. F. Gelmukhanov and H. Ågren, Phys. Rev. A 54, 379 (1996).
  44. M. Simon, L. Journel, R. Guillemin, W. C. Stolte, I. Minkov, F. Gel'mukhanov, P. Sałek, H. Ågren, S. Carniato, R. Taïeb, A. C. Hudson, and D. W. Lindle, Phys. Rev. A 73, 020706(R) (2006).
  45. H.-J. Werner, P. J. Knowles, G. Knizia, F. R. Manby, and M. Schütz, WIREs Comput. Mol. Sci. 2, 242 (2012).
  46. T. H. Dunning, J. Chem. Phys. 90, 1007 (1989).
  47. D. E. Woon and T. H. Dunning, J. Chem. Phys. 98, 1358 (1993).
  48. M. Reiher and A. Wolf, J. Chem. Phys. 121, 2037 (2004).
  49. M. Reiher and A. Wolf, J. Chem. Phys. 121, 10945 (2004).
  50. A. Wolf, M. Reiher, and B. A. Hess, J. Chem. Phys. 117, 9215 (2002).

Outline

Information

Phys. Rev. A 113, 012823– Published 23 January, 2026
  • Received 1 October 2025
  • Accepted 2 January 2026
Crossmark - Check for updates button
Creative Commons Logo

Published by the American Physical Society under the terms of the Creative Commons Attribution 4.0 International license. Further distribution of this work must maintain attribution to the author(s) and the published article's title, journal citation, and DOI. Funded by Bibsam.

Published by the American Physical Society

Sign In to Your Journals Account

Filter

Filter

Article Lookup

Enter a citation