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Dissociative recombination without curve crossings: NeH+ and ArH+

Åsa Larson*

Ann E. Orel

  • *Contact author: aasal@fysik.su.se

Phys. Rev. A 113, 032807 – Published 5 March, 2026

DOI: https://doi.org/10.1103/fvmr-4cs8

Abstract

Experiments on dissociative recombination on ArH+ show a small but nonzero cross section at low collision energies. Therefore, dissociative recombination of ArH+, as well as NeH+, is studied theoretically. Accurate ab initio fixed-nuclei electron-scattering calculations are performed to produce S-matrices that are used as input into a multichannel quantum defect treatment of the dissociation process. Results are compared to available experimental data.

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References (47)

  1. O. Novotný, et al., Quantum-state–selective electron recombination studies suggest enhanced abundance of primordial HeH+, Science 365, 676 (2019).
  2. S. L. Guberman, Dissociative recombination without a curve crossing, Phys. Rev. A 49, R4277 (1994).
  3. R. Čurík, D. Hvizdoš, and C. H. Greene, Dissociative recombination of cold HeH+ ions, Phys. Rev. Lett. 124, 043401 (2020).
  4. C. Strömholm, J. Semaniak, S. Rosén, H. Danared, S. Datz, W. van der Zande, and M. Larsson, Dissociative recombination and dissociative excitation of HeH+4: Absolute cross sections and mechanisms, Phys. Rev. A 54, 3086 (1996).
  5. T. Tanabe, I. Katayama, S. Ono, K. Chida, T. Watanabe, Y. Arakaki, Y. Haruyama, M. Saito, T. Odagiri, K. Hosono, K. Noda, T. Honma, and H. Takagi, Dissociative recombination of isotopes with an ultra-cold electron beam from a superconducting electron cooler in a storage ring, J. Phys. B 31, L297 (1998).
  6. J. B. A. Mitchell, O. Novotny, G. Angelova, J. L. LeGarrec, C. Rebrion-Rowe, A. Svendsen, L. H. Andersen, A. I. Florescu-Mitchell, and A. E. Orel, Dissociative recombination of rare gas hydride ions: I. NeH+, J. Phys. B 38, 693 (2005).
  7. V. Ngassam, A. I. Florescu-Mitchell, and A. E. Orel, Electron-induced resonant dissociation and excitation of NeH+ and NeD+, Phys. Rev. A 77, 042706 (2008).
  8. L. Carata, A. E. Orel, and A. Suzor-Weiner, Dissociative recombination of He2+ molecular ions, Phys. Rev. A 59, 2804 (1999).
  9. J. Royal and A. E. Orel, Dissociative recombination of He2+, Phys. Rev. A 72, 022719 (2005).
  10. V. Ngassam and A. E. Orel, Dissociative recombination of Ne2+ molecular ions, Phys. Rev. A 73, 032720 (2006).
  11. G. Theodorakopoulos, R. J. Buenker, and I. D. Petsalakis, Theoretical investigation of the excited states of NeH: Calculations of dipole transition moments and radial coupling matrix elements, J. Phys. B 20, 5335 (1987).
  12. I. D. Petsalakis, G. Theodorakopoulos, Y. Li, G. Hirsch, R. J. Buenker, and M. S. Child, Theoretical study on the Rydberg states of NeH: Ab initio quantum defect and complex coordinate calculations, J. Chem. Phys. 108, 7607 (1998).
  13. R. Hassaine, D. Talbi, R. P. Brady, J. Z. Mezei, J. Tennyson, and I. F. Schneider, Theoretical study of the excited states of NeH and of their non-adiabiatic couplings: A preliminary for the modeling of the dissociative recombination of NeH+, J. Chem. Phys. 162, 134302 (2025).
  14. J. B. A. Mitchell, O. Novotny, J. L. LeGarrec, A. Florescu-Mitchell, C. Rebrion-Rowe, A. V. Stolyarov, M. S. Child, A. Svendsen, M. A. E. Ghazaly, and L. H. Andersen, Dissociative recombination of rare gas hydride ions: II. ArH+, J. Phys. B 38, L175 (2005).
  15. A. Abdoulanziz, F. Colboc, D. A. Little, Y. Moulane, J. Z. Mezei, E. Roueff, J. Tennyson, I. F. Schneider, and V. Laporta, Theoretical study of ArH+ dissociative recombination and electron-impact vibrational excitation, Mon. Not. R. Astron. Soc. 479, 2415 (2018).
  16. E. Djuissi, A. Bultel, J. Tennyson, I. F. Schneider, and V. Laporta, Electron collisions with ArH+ molecular ions: Highly excited vibrational states and dissociative excitation, Plasma Sources Sci. Technol. 31, 114012 (2022).
  17. R. von Hahn, et al., The cryogenic storage ring CSR, Rev. Sci. Instrum. 87, 063115 (2016).
  18. A. Kálosi, M. Grieser, L. W. Isberner, H. Kreckel, Å. Larson, D. A. Neufeld, A. E. Orel, D. Paul, D. W. Savin, S. Schippers, V. C. Schmidt, A. Wolf, M. G. Wolfire, and O. Novotný, Dissociative recombination of rotationally cold ArH+, Phys. Rev. A 110, 022816 (2024).
  19. A. Kirrander, M. S. Child, and A. V. Stolyarov, Ab initio and quantum-defect calculations for the Rydberg states of ArH, Phys. Chem. Chem. Phys. 8, 247 (2006).
  20. J. Forer, D. Hvizdoš, X. Jiang, M. Ayouz, C. H. Greene, and V. Kokoouline, Unified treatment of resonant and nonresonant mechanisms in dissociative recombination: Benchmark study of CH+, Phys. Rev. A 107, 042801 (2023).
  21. P. Saxe, B. H. Lengsfield III, R. Martin, and M. Page, MESA (Molecular Electronic Structure Applications) (1990).
  22. T. N. Rescigno, B. H. Lengsfield, III, and C. W. McCurdy, The Incorporation of Modern Electronic Structure Methods in Electron-Molecule Collision Problems: Variational Calculations Using the Complex Kohn Method (World Scientific, Singapore, 1995), pp. 501–588.
  23. T. N. Rescigno, C. W. McCurdy, A. E. Orel, and B. H. Lengsfield, III, The Complex Kohn Variational Method (Plenum, New York, 1995), pp. 1–44.
  24. H. T. Dunning and P. T. Hay, in Gaussian Basis Sets for Molecular Calculations, edited by H. F. Schaefer (Plenum, New York, 1977), pp. 1–28.
  25. P. Siegbahn and B. Liu, An accurate three-dimensional potential energy surface for H3, J. Chem. Phys. 68, 2457 (1978).
  26. H. Takagi and M. Tashiro, Study on the dissociative recombination of HeH+ by multi-channel quantum defect theory, EPJ Web Conf. 84, 02002 (2015).
  27. R. Čurík and C. H. Greene, Inelastic low-energy collisions of electrons with HeH+: Rovibrational excitation and dissociative recombination, J. Chem. Phys. 147, 054307 (2017).
  28. A. D. McLean and G. S. Chandler, Contracted Gaussian basis sets for molecular calculations. I. second row atoms, Z = 11–18, J. Chem. Phys. 72, 5639 (1980).
  29. R. Čurík and C. H. Greene, Indirect dissociative recombination of LiH+ molecules fueled by complex resonance manifolds, Phys. Rev. Lett. 98, 173201 (2007).
  30. E. S. Chang and U. Fano, Theory of electron-molecule collisions by frame transformations, Phys. Rev. A 6, 173 (1972).
  31. A. Scrinzi and N. Elander, A finite element implementation of exterior complex scaling for the accurate determination of resonance energies, J. Chem. Phys. 98, 3866 (1993).
  32. C. W. McCurdy, M. Baertschy, and T. N. Rescigno, Solving the three-body Coulomb breakup problem using exterior complex scaling, J. Phys. B 37, R137 (2004).
  33. T. N. Rescigno and C. W. McCurdy, Numerical grid methods for quantum-mechanical scattering problems, Phys. Rev. A 62, 032706 (2000).
  34. D. C. Brody, Biorthogonal quantum mechanics, J. Phys. A 47, 035305 (2014).
  35. A. Vibok and G. G. Balint-Kurti, Parametrization of complex absorbing potentials for time-dependent quantum dynamics, J. Phys. Chem. 96, 8712 (1992).
  36. N. Y. Du and C. H. Greene, Quantum defect analysis of HD photoionization, J. Chem. Phys. 85, 5430 (1986).
  37. F. Matsushima, Y. Ohtaki, O. Torige, and K. Takagi, Rotational spectra of NeH+20, NeD+20, NeH+22, and NeD+22, J. Chem. Phys. 109, 2242 (1998).
  38. J. W. Brault and S. P. Davis, Fundamental vibration-rotation bands and molecular constants for the ArH+ ground state (1Σ+), Phys. Scr. 25, 268 (1982).
  39. H. Odashima, A. Kozato, F. Matsushima, S. Tsunekawa, and K. Takagi, Far-infrared rotational spectrum of ArD+, J. Mol. Spectrosc. 195, 356 (1999).
  40. M. Cueto, J. Cernicharo, M. J. Barlow, B. M. Swinyard, V. J. Herrero, I. Tanarro, and J. L. Doménech, New accurate measurement of ArH+36 and ArH+38 ro-vibrational transitions by high resolution IR absorption spectroscopy, Astrophys. J. Lett. 783, L5 (2014).
  41. A. Kálosi, L. Gamer, M. Grieser, R. von Hahn, L. W. Isberner, J. I. Jäger, H. Kreckel, D. A. Neufeld, D. Paul, D. W. Savin, S. Schippers, V. C. Schmidt, A. Wolf, M. G. Wolfire, and O. Novotný, Dissociative recombination of rotationally cold OH+ and its implications for the cosmic ray ionization rate in diffuse clouds, Astrophys. J. Lett. 955, L26 (2023).
  42. V. Kokoouline and C. H. Greene, Unified theoretical treatment of dissociative recombination of D3h triatomic ions: Application to H3+ and D3+, Phys. Rev. A 68, 012703 (2003).
  43. M. J. Barlow, B. M. Swinyard, P. J. Owen, J. Cernicharo, H. L. Gomez, R. J. Ivison, O. Krause, T. L. Lim, M. Matsuura, S. Miller, G. Olofsson, and E. T. Polehampton, Detection of a noble gas molecular ion, ArH+36, in the Crab nebula, Science 342, 1343 (2013).
  44. P. Schilke, D. A. Neufeld, H. S. P. Müller, C. Comito, E. A. Bergin, D. C. Lis, M. Gerin, J. H. Black, M. Wolfire, N. Indriolo, J. C. Pearson, K. M. Menten, B. Winkel, A. Sánchez-Monge, T. Möller, B. Godard, and E. Falgarone, Ubiquitous argonium (ArH+) in the diffuse interstellar medium: A molecular tracer of almost purely atomic gas, Astron. Astrophys. 566, A29 (2014).
  45. A. M. Jacob, K. M. Menten, F. Wyrowski, B. Winkel, and D. A. Neufeld, Extending the view of ArH+ chemistry in diffuse clouds, Astron. Astrophys. 643, A91 (2020).
  46. D. Hvizdoš, C. H. Greene, and R. Čurík, Backpropagated frame transformation theory: A reformulation, Phys. Rev. A 101, 012709 (2020).
  47. Å. Larson, Cross sections for dissociative recombination of ArH+ and NeH+ calculated using MQDT, Stockholm University [Dataset] (2025), https://doi.org/10.17045/sthlmuni.30675314.v1.

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