- 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

Ab initio multiconfigurational calculations of experimentally significant energy levels and transition rates in Lr i (Z=103)

Joseph S. Andrews1,2,3, Andrey I. Bondarev3,4, Per Jönsson5, Jon Grumer6, Sebastian Raeder2,3, Stephan Fritzsche1,3,4, and Jacek Bieroń7

PDF

Phys. Rev. A 112, 062802 – Published 1 December, 2025

DOI: https://doi.org/10.1103/9p1l-xx4b

Abstract

Large-scale multiconfigurational calculations are conducted on experimentally significant transitions in Lr I and its lanthanide homologue Lu I, exhibiting good agreement with recent theoretical and experimental results. A single reference calculation is performed, allowing for substitutions from the core within a sufficiently large active set to effectively capture the influence of the core on the valence shells, improving upon previous multiconfigurational calculations. An additional calculation utilizing a multireference set is performed to account for static correlation effects which contribute to the wave function. Reported energies for the two selected transitions are 20 716±550cm−1 and 28587±650cm−1 for 7s28s2S1/2→7s27p2P1/2o and 7s27d2D3/2→7s27p2P1/2o, respectively.

View figure in article

Physics Subject Headings (PhySH)

Article Text

References (47)

  1. M. Block, M. Laatiaoui, and S. Raeder, Prog. Part. Nucl. Phys. 116, 103834 (2021).
  2. O. Smits, P. Indelicato, W. Nazarewicz, M. Piibeleht, and P. Schwerdtfeger, Phys. Rep. 1035, 1 (2023).
  3. M. Laatiaoui, W. Lauth, H. Backe, M. Block, D. Ackermann, B. Cheal, P. Chhetri, C. E. Düllmann, P. Van Duppen, J. Even et al., Nature (London) 538, 495 (2016).
  4. J. Warbinek, E. Rickert, S. Raeder, T. Albrecht-Schönzart, B. Andelic, J. Auler, B. Bally, M. Bender, S. Berndt, M. Block et al., Nature (London) 634, 1075 (2024).
  5. T. K. Sato, M. Asai, A. Borschevsky, R. Beerwerth, Y. Kaneya, H. Makii, A. Mitsukai, Y. Nagame, A. Osa, A. Toyoshima et al., J. Am. Chem. Soc. 140, 14609 (2018).
  6. K. Kozioł and G. A. Aucar, J. Chem. Phys. 148, 134101 (2018).
  7. S. Fritzsche, C. Z. Dong, F. Koike, and A. Uvarov, Euro. Phys. J. D 45, 107 (2007).
  8. E. V. Kahl, S. Raeder, E. Eliav, A. Borschevsky, and J. C. Berengut, Phys. Rev. A 104, 052810 (2021).
  9. H. Gäggeler, D. Jost, A. Türler, P. Armbruster, W. Brüchle, H. Folger, F. Heßberger, S. Hofmann, G. Münzenberg, V. Ninov et al., Nucl. Phys. A 502, 561 (1989).
  10. G. Münzenberg, W. Faust, S. Hofmann, P. Armbruster, K. Güttner, and H. Ewald, Nucl. Instrum. Methods 161, 65 (1979).
  11. M. Block, F. Giacoppo, F.-P. Heßberger, and S. Raeder, Riv. Nuovo Cim. 45, 279 (2022).
  12. F. Lautenschläger, P. Chhetri, D. Ackermann, H. Backe, M. Block, B. Cheal, A. Clark, C. Droese, R. Ferrer, F. Giacoppo et al., Nucl. Instrum. Methods Phys. Res., Sect. B 383, 115 (2016).
  13. J. Warbinek, B. Anđelić, M. Block, P. Chhetri, A. Claessens, R. Ferrer, F. Giacoppo, O. Kaleja, T. Kieck, E. Kim et al., Atoms 10, 41 (2022).
  14. J. Warbinek (private communication).
  15. B. J. B. Nelson, J. D. Andersson, and F. Wuest, Pharmaceutics 13, 49 (2020).
  16. J.-P. Desclaux and B. Fricke, Journal de Physique 41, 943 (1980).
  17. W.-H. Xu and P. Pyykkö, Phys. Chem. Chem. Phys. 18, 17351 (2016).
  18. T. K. Sato, M. Asai, A. Borschevsky, T. Stora, N. Sato, Y. Kaneya, K. Tsukada, Ch. E. Düllmann, K. Eberhardt, E. Eliav et al., Nature (London) 520, 209 (2015).
  19. J. T. Kwarsick, J. L. Pore, J. M. Gates, K. E. Gregorich, J. K. Gibson, J. Jian, G. K. Pang, and D. K. Shuh, J. Phys. Chem. A 125, 6818 (2021).
  20. E. Eliav, U. Kaldor, and Y. Ishikawa, Phys. Rev. A 52, 291 (1995).
  21. A. Borschevsky, E. Eliav, M. J. Vilkas, Y. Ishikawa, and U. Kaldor, Euro. Phys. J. D 45, 115 (2007).
  22. V. A. Dzuba, M. S. Safronova, and U. I. Safronova, Phys. Rev. A 90, 012504 (2014).
  23. Y. Guo, L. F. Pašteka, Y. Nagame, T. K. Sato, E. Eliav, M. L. Reitsma, and A. Borschevsky, Phys. Rev. A 110, 022817 (2024).
  24. H. Ramanantoanina, A. Borschevsky, M. Block, and M. Laatiaoui, Atoms 10, 48 (2022).
  25. H. Ramanantoanina, A. Borschevsky, M. Block, L. Viehland, and M. Laatiaoui, Phys. Rev. A 108, 012802 (2023).
  26. H. Ramanantoanina, A. Borschevsky, M. Block, and M. Laatiaoui, Phys. Rev. A 104, 022813 (2021).
  27. W. P. Wijesundera, S. H. Vosko, and F. A. Parpia, Phys. Rev. A 51, 278 (1995).
  28. Y. Zou and C. Froese Fischer, Phys. Rev. Lett. 88, 183001 (2002).
  29. C. Froese Fischer, G. Gaigalas, P. Jönsson, and J. Bieroń, Comput. Phys. Commun. 237, 184 (2019).
  30. F. A. Parpia and A. K. Mohanty, Phys. Rev. A 46, 3735 (1992).
  31. B. Atalay, T. Brage, P. Jönsson, and H. Hartman, Astronomy & Astrophysics 631, A29 (2019).
  32. I. P. Grant, J. Phys. B 7, 1458 (1974).
  33. Edited by I. P. Grant, Relativistic Quantum Theory of Atoms and Molecules, Springer Series on Atomic, Optical, and Plasma Physics, Vol. 40 (Springer, New York, 2007).
  34. W. R. Johnson, Atomic Structure Theory: Lectures on Atomic Physics (Springer, Berlin, 2007).
  35. A. Kramida, Yu. Ralchenko, J. Reader, and NIST ASD Team, NIST Atomic Spectra Database (ver. 5.11) (National Institute of Standards and Technology, Gaithersburg, MD, 2023), https://physics.nist.gov/asd.
  36. C. Froese Fischer, T. Brage, and P. Jönsson, Computational Atomic Structure: An MCHF Approach (Institute of Physics, Bristol, England, 1997).
  37. R. R. Li and M. R. Hoffmann, Advances in Quantum Chemistry (Elsevier, Amsterdam, 2020), Vol. 81, pp. 105–141.
  38. A. Papoulia, J. Ekman, G. Gaigalas, M. Godefroid, S. Gustafsson, H. Hartman, W. Li, L. Radžiūtė, P. Rynkun, S. Schiffmann et al., Atoms 7, 106 (2019).
  39. S. Schiffmann, M. Godefroid, J. Ekman, P. Jönsson, and C. Froese Fischer, Phys. Rev. A 101, 062510 (2020).
  40. P. Jönsson, G. Gaigalas, C. Froese Fischer, J. Bieroń, I. P. Grant, T. Brage, J. Ekman, M. Godefroid, J. Grumer, J. Li, and W. Li, Atoms 11, 68 (2023).
  41. P. Jönsson, M. Godefroid, G. Gaigalas, J. Ekman, J. Grumer, W. Li, J. Li, T. Brage, I. P. Grant, J. Bieroń, and C. Froese Fischer, Atoms 11, 7 (2022).
  42. J. Bieroń, C. Froese Fischer, P. Indelicato, P. Jönsson, and P. Pyykkö, Phys. Rev. A 79, 052502 (2009).
  43. S. Schiffmann and M. Godefroid, J. Quant. Spectrosc. Radiat. Transfer 258, 107332 (2021).
  44. J. R. Taylor, An Introduction to Error Analysis: The Study of Uncertainties in Physical Measurements, 2nd ed. (University Science Books, Sausalito, CA, 1997).
  45. Y. Li, P. Jönsson, M. Godefroid, G. Gaigalas, J. Bieroń, J. P. Marques, P. Indelicato, and C. Chen, Atoms 11, 4 (2022).
  46. P. Bilous, A. Pálffy, and F. Marquardt, Phys. Rev. Lett. 131, 133002 (2023).
  47. J. S. Andrews, Multiconfigurational calculations of the transition energy of Lr I (Lu I), Version v1, Zenodo (2025), https://doi.org/10.5281/zenodo.17153930.

Outline

Information

Phys. Rev. A 112, 062802– Published 1 December, 2025
  • Received 3 June 2025
  • Accepted 29 August 2025
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