- 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

Preparation and control of electronic wave packets in neutral molecules via attosecond x-ray processes

Emanuele Rossi1,2,3,*, Stasis Chuchurka1,2,†, Kaushik D. Nanda4,‡, Anna I. Krylov4, Nina Rohringer2,1,3,§, and Robin Santra2,1,3,∥

  • *Present address: DTU Chemistry, Technical University of Denmark, Kemitorvet 207, 2800 Kongens Lyngby, Denmark.
  • †Present address: Institute of Physical Chemistry, Friedrich Schiller University Jena, Jena, Germany.
  • ‡Present address: Q-Chem, Inc., 6601 Owens Drive, Suite 240, Pleasanton, CA 94588, USA.
  • §Contact author: nina.rohringer@desy.de
  • ∥Contact author: robin.santra@cfel.de
PDF

Phys. Rev. A 114, 053104 – Published 6 November, 2026

DOI: https://doi.org/10.1103/sprw-mrh2

Abstract

We present a perturbative framework for computing the dynamics of an electronic wave packet launched by an attosecond x-ray pulse in a neutral molecule. The x-ray pulse excites the molecule via both x-ray absorption and impulsive stimulated x-ray Raman scattering (ISXRS), coherently populating both the core-excited states and valence-excited states. We describe the electronic structure within the equation-of-motion coupled-cluster framework, adopting a compact representation of the sum-over-states expression characterizing the second-order perturbative description of ISXRS. We study the coherent electronic dynamics in carbonyl sulfide and oxazole utilizing the time-dependent difference electron density, decomposing it in terms of its perturbative components. While the core-excited components dominate the initial stages of the dynamics, the valence-excited components dominate the electronic dynamics on a longer timescale. The pulse polarization controls the symmetry of the states included in the wave packet. We show how the spatial symmetry of the states plays a role in shaping the spatial properties of charge migration. The atomic specificity of the ISXRS process translates directly into the initial localization of the wave packet. This determines the starting point of charge migration, shaping its subsequent evolution.

View figure in article

Physics Subject Headings (PhySH)

Article Text

References (96)

  1. A. H. Zewail, Femtochemistry: Atomic-scale dynamics of the chemical bond, J. Phys. Chem. A 104, 5660 (2000).
  2. X. Hu, K. F. Mak, J. Zhang, Z. Wei, and F. Krausz, Ultrafast lasers for attosecond science, Light: Sci. Appl. 15, 24 (2026).
  3. P. M. Paul, E. S. Toma, P. Breger, G. Mullot, F. Augé, P. Balcou, H. G. Muller, and P. Agostini, Observation of a train of attosecond pulses from high harmonic generation, Science 292, 1689 (2001).
  4. F. Remacle and R. D. Levine, An electronic time scale in chemistry, Proc. Natl. Acad. Sci. USA 103, 6793 (2006).
  5. F. Lépine, M. Y. Ivanov, and M. J. J. Vrakking, Attosecond molecular dynamics: Fact or fiction? Nat. Photonics 8, 195 (2014).
  6. K.-M. Weitzel, Controlling the electrons provides means for controlling chemistry, ChemPhysChem 8, 213 (2007).
  7. F. Remacle, R. D. Levine, and M. S. Ratner, Charge directed reactivity: A simple electronic model, exhibiting site selectivity, for the dissociation of ions, Chem. Phys. Lett. 285, 25 (1998).
  8. F. Remacle, R. D. Levine, E. W. Schlag, and R. Weinkauf, Electronic control of site selective reactivity: A model combining charge migration and dissociation, J. Phys. Chem. A 103, 10149 (1999).
  9. A. I. Kuleff and L. S. Cederbaum, Ultrafast correlation-driven electron dynamics, J. Phys. B: At. Mol. Opt. Phys. 47, 124002 (2014).
  10. I. C. D. Merritt, D. Jacquemin, and M. Vacher, Attochemistry: Is controlling electrons the future of photochemistry? J. Phys. Chem. Lett. 12, 8404 (2021).
  11. L. Cederbaum and J. Zobeley, Ultrafast charge migration by electron correlation, Chem. Phys. Lett. 307, 205 (1999).
  12. H. J. Wörner, C. A. Arrell, N. Banerji, A. Cannizzo, M. Chergui, A. K. Das, P. Hamm, U. Keller, P. M. Kraus, E. Liberatore, P. Lopez-Tarifa, M. Lucchini, M. Meuwly, C. Milne, J.-E. Moser, U. Rothlisberger, G. Smolentsev, J. Teuscher, J. A. van Bokhoven, and O. Wenger, Charge migration and charge transfer in molecular systems, Struct. Dyn. 4, 061508 (2017).
  13. F. Calegari, D. Ayuso, A. Trabattoni, L. Belshaw, S. De Camillis, S. Anumula, F. Frassetto, L. Poletto, A. Palacios, P. Decleva, J. B. Greenwood, F. Martín, and M. Nisoli, Ultrafast electron dynamics in phenylalanine initiated by attosecond pulses, Science 346, 336 (2014).
  14. P. M. Kraus, B. Mignolet, D. Baykusheva, A. Rupenyan, L. Horný, E. F. Penka, G. Grassi, O. I. Tolstikhin, J. Schneider, F. Jensen, L. B. Madsen, A. D. Bandrauk, F. Remacle, and H. J. Wörner, Measurement and laser control of attosecond charge migration in ionized iodoacetylene, Science 350, 790 (2015).
  15. A. S. Folorunso, F. Mauger, K. A. Hamer, D. D. Jayasinghe, I. S. Wahyutama, J. R. Ragains, R. R. Jones, L. F. DiMauro, M. B. Gaarde, K. J. Schafer, and K. Lopata, Attochemistry regulation of charge migration, J. Phys. Chem. A 127, 1894 (2023).
  16. L. Fransén, S. Gómez, and M. Vacher, Attochemical control of nuclear motion despite fast electronic decoherence, J. Phys. Chem. Lett. 16, 8745 (2025).
  17. N. V. Golubev and A. I. Kuleff, Control of charge migration in molecules by ultrashort laser pulses, Phys. Rev. A 91, 051401(R) (2015).
  18. K. Glusac, What has light ever done for chemistry? Nat. Chem. 8, 734 (2016).
  19. D. T. Matselyukh, V. Despré, N. V. Golubev, A. I. Kuleff, and H. J. Wörner, Decoherence and revival in attosecond charge migration driven by non-adiabatic dynamics, Nat. Phys. 18, 1206 (2022).
  20. F. Calegari and F. Martin, Open questions in attochemistry, Commun. Chem. 6, 184 (2023).
  21. J. Duris, S. Li, T. Driver, E. G. Champenois, J. P. MacArthur, A. A. Lutman, Z. Zhang, P. Rosenberger, J. W. Aldrich, R. Coffee, G. Coslovich, F.-J. Decker, J. M. Glownia, G. Hartmann, W. Helml, A. Kamalov, J. Knurr, J. Krzywinski, M.-F. Lin, J. P. Marangos, et al., Tunable isolated attosecond X-ray pulses with gigawatt peak power from a free-electron laser, Nat. Photonics 14, 30 (2020).
  22. J. Stöhr, NEXAFS Spectroscopy (Springer, Berlin, 2010).
  23. S. Tanaka and S. Mukamel, Coherent x-ray Raman spectroscopy: A nonlinear local probe for electronic excitations, Phys. Rev. Lett. 89, 043001 (2002).
  24. U. Harbola and S. Mukamel, Coherent stimulated x-ray Raman spectroscopy: Attosecond extension of resonant inelastic x-ray Raman scattering, Phys. Rev. B 79, 085108 (2009).
  25. J. D. Biggs, Y. Zhang, D. Healion, and S. Mukamel, Two-dimensional stimulated resonance Raman spectroscopy of molecules with broadband x-ray pulses, J. Chem. Phys. 136, 174117 (2012).
  26. N. Rohringer, X-ray Raman scattering: A building block for nonlinear spectroscopy, Philos. Trans. R. Soc. A 377, 20170471 (2019).
  27. C. Weninger, M. Purvis, D. Ryan, R. A. London, J. D. Bozek, C. Bostedt, A. Graf, G. Brown, J. J. Rocca, and N. Rohringer, Stimulated electronic x-ray Raman scattering, Phys. Rev. Lett. 111, 233902 (2013).
  28. V. Kimberg, A. Sanchez-Gonzalez, L. Mercadier, C. Weninger, A. Lutman, D. Ratner, R. Coffee, M. Bucher, M. Mucke, M. Agåker, C. Såthe, C. Bostedt, J. Nordgren, J. E. Rubensson, and N. Rohringer, Stimulated x-ray Raman scattering – a critical assessment of the building block of nonlinear x-ray spectroscopy, Faraday Discuss. 194, 305 (2016).
  29. J. T. O'Neal, E. G. Champenois, S. Oberli, R. Obaid, A. Al-Haddad, J. Barnard, N. Berrah, R. Coffee, J. Duris, G. Galinis, D. Garratt, J. M. Glownia, D. Haxton, P. Ho, S. Li, X. Li, J. MacArthur, J. P. Marangos, A. Natan, N. Shivaram, et al., Electronic population transfer via impulsive stimulated x-ray Raman scattering with attosecond soft-x-ray pulses, Phys. Rev. Lett. 125, 073203 (2020).
  30. O. Alexander, F. Egun, L. Rego, A. M. Gutierrez, D. Garratt, G. A. Cárdenas, J. J. Nogueira, J. P. Lee, K. Zhao, R.-P. Wang, D. Ayuso, J. C. T. Barnard, S. Beauvarlet, P. H. Bucksbaum, D. Cesar, R. Coffee, J. Duris, L. J. Frasinski, N. Huse, K. M. Kowalczyk, et al., Attosecond impulsive stimulated X-ray Raman scattering in liquid water, Sci. Adv. 10, eadp0841 (2024).
  31. K. Li, C. Ott, M. Agåker, P. J. Ho, G. Doumy, A. Magunia, M. Rebholz, M. Simon, T. Mazza, A. De Fanis, T. M. Baumann, J. Montano, N. Rennhack, S. Usenko, Y. Ovcharenko, K. Chordiya, L. Cheng, J.-E. Rubensson, M. Meyer, T. Pfeifer, et al., Super-resolution stimulated x-ray Raman spectroscopy, Nature (London) 643, 662 (2025).
  32. I. V. Schweigert and S. Mukamel, Probing valence electronic wave-packet dynamics by all x-ray stimulated Raman spectroscopy: A simulation study, Phys. Rev. A 76, 012504 (2007).
  33. D. Healion, Y. Zhang, J. D. Biggs, N. Govind, and S. Mukamel, Entangled valence electron–hole dynamics revealed by stimulated attosecond x-ray Raman scattering, J. Phys. Chem. Lett. 3, 2326 (2012).
  34. H. Yong, S. M. Cavaletto, and S. Mukamel, Ultrafast valence-electron dynamics in oxazole monitored by x-ray diffraction following a stimulated X-ray Raman excitation, J. Phys. Chem. Lett. 12, 9800 (2021).
  35. A. E. A. Fouda and P. J. Ho, Site-specific generation of excited state wavepackets with high-intensity attosecond x rays, J. Chem. Phys. 154, 224111 (2021).
  36. E. Runge and E. K. U. Gross, Density-functional theory for time-dependent systems, Phys. Rev. Lett. 52, 997 (1984).
  37. V. Véniard, R. Taïeb, and A. Maquet, Atomic clusters submitted to an intense short laser pulse: A density-functional approach, Phys. Rev. A 65, 013202 (2001).
  38. A. Bruner, S. Hernandez, F. Mauger, P. M. Abanador, D. J. LaMaster, M. B. Gaarde, K. J. Schafer, and K. Lopata, Attosecond charge migration with TDDFT: Accurate dynamics from a well-defined initial state, J. Phys. Chem. Lett. 8, 3991 (2017).
  39. L. Greenman, P. J. Ho, S. Pabst, E. Kamarchik, D. A. Mazziotti, and R. Santra, Implementation of the time-dependent configuration-interaction singles method for atomic strong-field processes, Phys. Rev. A 82, 023406 (2010).
  40. S. Carlström, M. Spanner, and S. Patchkovskii, General time-dependent configuration-interaction singles. I. Molecular case, Phys. Rev. A 106, 043104 (2022).
  41. T. Klamroth, Optimal control of ultrafast laser driven many-electron dynamics in a polyatomic molecule: N-methyl-6-quinolone, J. Chem. Phys. 124, 144310 (2006).
  42. I. S. Ulusoy, Z. Stewart, and A. K. Wilson, The role of the CI expansion length in time-dependent studies, J. Chem. Phys. 148, 014107 (2018).
  43. P. Krause, T. Klamroth, and P. Saalfrank, Molecular response properties from explicitly time-dependent configuration interaction methods, J. Chem. Phys. 127, 034107 (2007).
  44. P. Krause, T. Klamroth, and P. Saalfrank, Time-dependent configuration-interaction calculations of laser-pulse-driven many-electron dynamics: Controlled dipole switching in lithium cyanide, J. Chem. Phys. 123, 074105 (2005).
  45. H.-D. Meyer, U. Manthe, and L. Cederbaum, The multi-configurational time-dependent Hartree approach, Chem. Phys. Lett. 165, 73 (1990).
  46. A. U. J. Lode, C. Lévêque, L. B. Madsen, A. I. Streltsov, and O. E. Alon, Colloquium: Multiconfigurational time-dependent Hartree approaches for indistinguishable particles, Rev. Mod. Phys. 92, 011001 (2020).
  47. J. Caillat, J. Zanghellini, M. Kitzler, O. Koch, W. Kreuzer, and A. Scrinzi, Correlated multielectron systems in strong laser fields: A multiconfiguration time-dependent Hartree-Fock approach, Phys. Rev. A 71, 012712 (2005).
  48. D. Hochstuhl, C. Hinz, and M. Bonitz, Time-dependent multiconfiguration methods for the numerical simulation of photoionization processes of many-electron atoms, Eur. Phys. J.: Spec. Top. 223, 177 (2014).
  49. K. C. Kulander, Time-dependent Hartree-Fock theory of multiphoton ionization: Helium, Phys. Rev. A 36, 2726 (1987).
  50. T. Sato and K. L. Ishikawa, Time-dependent complete-active-space self-consistent-field method for multielectron dynamics in intense laser fields, Phys. Rev. A 88, 023402 (2013).
  51. H. Miyagi and L. B. Madsen, Time-dependent restricted-active-space self-consistent-field theory with space partition, Phys. Rev. A 95, 023415 (2017).
  52. T. Kato and H. Kono, Time-dependent multiconfiguration theory for electronic dynamics of molecules in an intense laser field, Chem. Phys. Lett. 392, 533 (2004).
  53. A. Dreuw and M. Wormit, The algebraic diagrammatic construction scheme for the polarization propagator for the calculation of excited states, WIREs Comput. Mol. Sci. 5, 82 (2015).
  54. A. I. Kuleff, J. Breidbach, and L. S. Cederbaum, Multielectron wave-packet propagation: General theory and application, J. Chem. Phys. 123, 044111 (2005).
  55. M. Ruberti, P. Decleva, and V. Averbukh, Full ab initio many-electron simulation of attosecond molecular pump–probe spectroscopy, J. Chem. Theory Comput. 14, 4991 (2018).
  56. H. Koch and P. Jørgensen, Coupled cluster response functions, J. Chem. Phys. 93, 3333 (1990).
  57. A. S. Skeidsvoll, A. Balbi, and H. Koch, Time-dependent coupled-cluster theory for ultrafast transient-absorption spectroscopy, Phys. Rev. A 102, 023115 (2020).
  58. S. Kvaal, Ab initio quantum dynamics using coupled-cluster, J. Chem. Phys. 136, 194109 (2012).
  59. T. Sato, H. Pathak, Y. Orimo, and K. L. Ishikawa, Communication: Time-dependent optimized coupled-cluster method for multielectron dynamics, J. Chem. Phys. 148, 051101 (2018).
  60. H. Pathak, T. Sato, and K. L. Ishikawa, Time-dependent optimized coupled-cluster method for multielectron dynamics. IV. Approximate consideration of the triple excitation amplitudes, J. Chem. Phys. 154, 234104 (2021).
  61. J. A. Sonk, M. Caricato, and H. B. Schlegel, TD-CI simulation of the electronic optical response of molecules in intense fields: Comparison of RPA, CIS, CIS(D), and EOM-CCSD, J. Phys. Chem. A 115, 4678 (2011).
  62. E. Luppi and M. Head-Gordon, Computation of high-harmonic generation spectra of H2 and N2 in intense laser pulses using quantum chemistry methods and time-dependent density functional theory, Mol. Phys. 110, 909 (2012).
  63. A. S. Skeidsvoll, T. Moitra, A. Balbi, A. C. Paul, S. Coriani, and H. Koch, Simulating weak-field attosecond processes with a Lanczos reduced basis approach to time-dependent equation-of-motion coupled-cluster theory, Phys. Rev. A 105, 023103 (2022).
  64. A. Balbi, A. S. Skeidsvoll, and H. Koch, Coupled cluster simulation of impulsive stimulated x-ray Raman scattering, J. Phys. Chem. A 127, 8676 (2023).
  65. J. F. Stanton and R. J. Bartlett, The equation of motion coupled-cluster method. A systematic biorthogonal approach to molecular excitation energies, transition probabilities, and excited state properties, J. Chem. Phys. 98, 7029 (1993).
  66. A. I. Krylov, Equation-of-motion coupled-cluster methods for open-shell and electronically excited species: The hitchhiker's guide to Fock space, Annu. Rev. Phys. Chem. 59, 433 (2008).
  67. T. Fransson, I. E. Brumboiu, M. L. Vidal, P. Norman, S. Coriani, and A. Dreuw, XABOOM: An x-ray absorption benchmark of organic molecules based on carbon, nitrogen, and oxygen 1s→π* transitions, J. Chem. Theory Comput. 17, 1618 (2021).
  68. D. Maganas, P. Kristiansen, L.-C. Duda, A. Knop-Gericke, S. DeBeer, R. Schlögl, and F. Neese, Combined experimental and ab initio multireference configuration interaction study of the resonant inelastic x-ray scattering spectrum of CO2, J. Phys. Chem. C 118, 20163 (2014).
  69. 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, Ultrafast dissociation features in RIXS spectra of the water molecule, Phys. Chem. Chem. Phys. 20, 14384 (2018).
  70. K. D. Nanda, M. L. Vidal, R. Faber, S. Coriani, and A. I. Krylov, How to stay out of trouble in RIXS calculations within equation-of-motion coupled-cluster damped response theory? Safe hitchhiking in the excitation manifold by means of core–valence separation, Phys. Chem. Chem. Phys. 22, 2629 (2020).
  71. A. Szabo and N. S. Ostlund, Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory (Dover, New York, 1989).
  72. A. Menzel, S. Benzaid, M. O. Krause, C. D. Caldwell, U. Hergenhahn, and M. Bissen, Natural widths in open-shell atoms: The K absorption spectrum of atomic oxygen, Phys. Rev. A 54, R991(R) (1996).
  73. C. Nicolas and C. Miron, Lifetime broadening of core-excited and -ionized states, J. Electron Spectrosc. Relat. Phenom. 185, 267 (2012).
  74. P. Pyykkö and M. Atsumi, Molecular double-bond covalent radii for elements Li–E112, Chem.—Eur. J. 15, 12770 (2009).
  75. N. Boens, W. Qin, N. Basarić, J. Hofkens, M. Ameloot, J. Pouget, J.-P. Lefèvre, B. Valeur, E. Gratton, M. vandeVen, N. D. Silva, Y. Engelborghs, K. Willaert, A. Sillen, G. Rumbles, D. Phillips, A. J. W. G. Visser, A. van Hoek, J. R. Lakowicz, H. Malak, et al., Fluorescence lifetime standards for time and frequency domain fluorescence spectroscopy, Anal. Chem. 79, 2137 (2007).
  76. H. A. Kramers and W. Heisenberg, Über die streuung von strahlung durch atome, Z. Phys. 31, 681 (1925).
  77. F. Gel'mukhanov and H. Ågren, Resonant x-ray Raman scattering, Phys. Rep. 312, 87 (1999).
  78. E. Epifanovsky, A. T. B. Gilbert, X. Feng, J. Lee, Y. Mao, N. Mardirossian, P. Pokhilko, A. F. White, M. P. Coons, A. L. Dempwolff, Z. Gan, D. Hait, P. R. Horn, L. D. Jacobson, I. Kaliman, J. Kussmann, A. W. Lange, K. U. Lao, D. S. Levine, J. Liu, et al., Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package, J. Chem. Phys. 155, 084801 (2021).
  79. R. J. Glauber, The quantum theory of optical coherence, Phys. Rev. 130, 2529 (1963).
  80. N. Rohringer and R. Santra, X-ray nonlinear optical processes using a self-amplified spontaneous emission free-electron laser, Phys. Rev. A 76, 033416 (2007).
  81. E. L. Saldin, E. A. Schneidmiller, and M. V. Yurkov, Coherence properties of the radiation from x-ray free electron laser, Opt. Commun. 281, 1179 (2008).
  82. A. I. Krylov, From orbitals to observables and back, J. Chem. Phys. 153, 080901 (2020).
  83. H. Stapelfeldt and T. Seideman, Colloquium: Aligning molecules with strong laser pulses, Rev. Mod. Phys. 75, 543 (2003).
  84. M. Di Fraia, P. Finetti, R. Richter, K. C. Prince, J. Wiese, M. Devetta, M. Negro, C. Vozzi, A. G. Ciriolo, A. Pusala, A. Demidovich, M. B. Danailov, E. T. Karamatskos, S. Trippel, J. Küpper, and C. Callegari, Impulsive laser-induced alignment of OCS molecules at FERMI, Phys. Chem. Chem. Phys. 19, 19733 (2017).
  85. T. Mullins, E. T. Karamatskos, J. Wiese, J. Onvlee, A. Rouzée, A. Yachmenev, S. Trippel, and J. Küpper, Picosecond pulse-shaping for strong three-dimensional field-free alignment of generic asymmetric-top molecules, Nat. Commun. 13, 1431 (2022).
  86. This corresponds to quantitative differences in the relative magnitudes of the corresponding populations and coherences. In fact, with reference to Eq. (18), ρcg(1)(t) is of the order 10−2, ρcc(2)(t) and ρgg(2)(t) are of the order 10−3, and ρcc′(2)(t) and ρvg(2)(t) are of the order 10−4.
  87. E. Rossi, Movies of “Preparation and control of electronic wave packets in neutral molecules via attosecond x-ray processes”, Zenodo, 2026, https://doi.org/10.5281/zenodo.20774755.
  88. M. Shapiro and P. Brumer, Quantum Control of Molecular Processes (Wiley, New York, 2011), Chap. 1, pp. 1–3.
  89. G. Hermann, C. Liu, J. Manz, B. Paulus, J. F. Pérez-Torres, V. Pohl, and J. C. Tremblay, Multidirectional angular electronic flux during adiabatic attosecond charge migration in excited benzene, J. Phys. Chem. A 120, 5360 (2016).
  90. D. Jia, J. Manz, B. Paulus, V. Pohl, J. C. Tremblay, and Y. Yang, Quantum control of electronic fluxes during adiabatic attosecond charge migration in degenerate superposition states of benzene, Chem. Phys. 482, 146 (2017).
  91. H. Mineo, S. H. Lin, and Y. Fujimura, Coherent π-electron dynamics of (P)−2,2′-biphenol induced by ultrashort linearly polarized UV pulses: Angular momentum and ring current, J. Chem. Phys. 138, 074304 (2013).
  92. A. M. Carrascosa, M. Yang, H. Yong, L. Ma, A. Kirrander, P. M. Weber, and K. Lopata, Mapping static core-holes and ring-currents with X-ray scattering, Faraday Discuss. 228, 60 (2021).
  93. S. Giri, G. Dixit, and J. C. Tremblay, Attosecond charge migration in heterocyclic five-membered rings, Eur. Phys. J.: Spec. Top. 232, 1935 (2023).
  94. M. Vacher, L. Steinberg, A. J. Jenkins, M. J. Bearpark, and M. A. Robb, Electron dynamics following photoionization: Decoherence due to the nuclear-wave-packet width, Phys. Rev. A 92, 040502(R) (2015).
  95. M. Vacher, M. J. Bearpark, M. A. Robb, and J. P. Malhado, Electron dynamics upon ionization of polyatomic molecules: Coupling to quantum nuclear motion and decoherence, Phys. Rev. Lett. 118, 083001 (2017).
  96. C. Arnold, O. Vendrell, and R. Santra, Electronic decoherence following photoionization: Full quantum-dynamical treatment of the influence of nuclear motion, Phys. Rev. A 95, 033425 (2017).

Outline

Information

Phys. Rev. A 114, 053104– Published 6 November, 2026
  • Received 18 June 2026
  • Accepted 20 October 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.

Published by the American Physical Society

Sign In to Your Journals Account

Filter

Filter

Article Lookup

Enter a citation