Convergent close-coupling calculations of electrons scattering on electronically excited molecular hydrogen

Liam H. Scarlett, Jeremy S. Savage, Dmitry V. Fursa, Igor Bray, Mark C. Zammit, and Barry I. Schneider
Phys. Rev. A 103, 032802 – Published 1 March 2021

Abstract

We use the adiabatic-nuclei molecular convergent close-coupling method to perform calculations of 0.01–1000 eV electrons scattering on the cΠu3, aΣg+3, BΣu+1, CΠu1, and EFΣg+1 states of H2 in the v=0 vibrational level. Elastic, superelastic, ionization, and grand-total cross sections are presented, as well as cross sections for excitation of the n=2–3 singlet and triplet states of H2 (where n is the atomic-limit principle quantum number). Comparison with available theoretical results is made. Good agreement is found with the recent R-matrix results [J. Phys. B 53, 245203 (2020)] for most of the exchange and dipole-forbidden transitions, but not for the dipole-allowed transitions. The sources of disagreement were found to be an unconverged partial-wave expansion and the utilization of the fixed-nuclei approximation (as opposed to adiabatic-nuclei) in the R-matrix calculations.

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  • Received 17 December 2020
  • Accepted 10 February 2021

DOI:https://doi.org/10.1103/PhysRevA.103.032802

©2021 American Physical Society

Physics Subject Headings (PhySH)

Atomic, Molecular & Optical

Authors & Affiliations

Liam H. Scarlett*, Jeremy S. Savage, Dmitry V. Fursa, and Igor Bray

  • Curtin Institute for Computation and Department of Physics, Astronomy and Medical Radiation Sciences, Curtin University, Perth, Western Australia 6102, Australia

Mark C. Zammit

  • Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA

Barry I. Schneider

  • National Institute of Standards and Technology, Gaithersburg, Maryland 20899-8422, USA

  • *liam.scarlett@postgrad.curtin.edu.au

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Issue

Vol. 103, Iss. 3 — March 2021

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