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Theory of dissociative recombination of molecular ions with competing direct and indirect mechanisms applied to CH+

Xianwu Jiang, Josh Forer, Chi Hong Yuen, Mehdi Ayouz, and Viatcheslav Kokoouline
Phys. Rev. A 104, 042801 – Published 4 October 2021

Abstract

This study presents a theoretical approach to model the dissociative recombination (DR) of molecular ions in which direct and indirect mechanisms are competing with each other. This is often the case for the ions having low-energy electronic resonances, such as open-shell molecular ions. The approach combines the UK R-matrix method for fixed-nuclei electron-ion scattering, the vibronic frame transformation with outgoing-wave dissociative functions obtained using a complex absorbing potential, and molecular quantum-defect theory. The present first-principles approach is applied to the CH+ ion. The contribution of the Rydberg series converging to the two lowest excited electronic states of the ion, a3Π and A1Π, plays a significant role in the DR cross section. The obtained DR cross section is in good agreement with experimental measurements at energies between 0.3 and 3 eV, but is much higher for energies below 0.3 eV. The disagreement is probably due to the rotational structure neglected in the present theory. The nature of prominent resonances in the computed results is analyzed by considering DR probabilities for different partial waves of the incident electron. It was found that the d-type partial waves (dσ and dπ) contribute considerably to the DR of CH+ in its ground vibronic state.

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  • Received 11 August 2021
  • Accepted 10 September 2021

DOI:https://doi.org/10.1103/PhysRevA.104.042801

©2021 American Physical Society

Physics Subject Headings (PhySH)

Atomic, Molecular & Optical

Authors & Affiliations

Xianwu Jiang1,*, Josh Forer2,3, Chi Hong Yuen2,†, Mehdi Ayouz1,‡, and Viatcheslav Kokoouline2

  • 1Université Paris-Saclay, CentraleSupélec, Laboratoire LGPM, Gif-sur-Yvette F-91190, France
  • 2Department of Physics, University of Central Florida, Florida FL 32816, USA
  • 3Institut des Sciences Moléculaires, UMR 5255-CNRS, Université de Bordeaux, Talence F-33405, France

  • *Department of Physics, Wuhan University of Technology, Wuhan 430074, China.
  • Department of Physics, Kansas State University, Manhattan, Kansas, USA.
  • mehdi.ayouz@centralesupelec.fr

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Issue

Vol. 104, Iss. 4 — October 2021

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