Calculation of cross sections for electron scattering on <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:msub> <mml:mi>Li</mml:mi> <mml:mn>2</mml:mn> </mml:msub> </mml:math>

The molecular convergent close-coupling (MCCC) method is utilized to calculate cross sections for electron scattering on the ground state of ${\mathrm{Li}}_{2}$. A model-potential approach is used to represent ${\mathrm{Li}}_{2}$ as a quasi-two-electron system above a frozen core, and configuration-interaction calculations are performed to obtain the valence states. Cross sections are calculated at incident electron energies between 0.01 and 500 eV, for elastic, excitation, ionization, and total scattering. Comparison is made with previous results where available. For the elastic-scattering cross section, qualitative agreement is found with previous calculations at low incident energies, and quantitative agreement is found at higher energies. The previously predicted ${}^{2}{\mathrm{\ensuremath{\Pi}}}_{u}$ shape resonance is also found in the present calculations, but at a substantially lower energy and with a larger magnitude. Mixed agreement is found with previous calculations for the excitation of the $1\phantom{\rule{0.16em}{0ex}}^{1}\mathrm{\ensuremath{\Sigma}}_{u}^{+}$ and $1\phantom{\rule{0.16em}{0ex}}^{3}\mathrm{\ensuremath{\Sigma}}_{g}^{+}$ states, and for ionization. The MCCC total cross section is in reasonable agreement with the only available experiment at incident energies greater than 0.5 eV.

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Publication Details

Journal
Physical review. A/Physical review, A
Published
2025-11-03
DOI
https://doi.org/10.1103/32xb-j8rq
Primary Topic
Atomic and Molecular Physics
Type
article
Field-Weighted Citation Impact
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article

Calculation of cross sections for electron scattering on <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:msub> <mml:mi>Li</mml:mi> <mml:mn>2</mml:mn> </mml:msub> </mml:math>

Physical review. A/Physical review, A
Atomic and Molecular Physics
article

Calculation of cross sections for electron scattering on <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:msub> <mml:mi>Li</mml:mi> <mml:mn>2</mml:mn> </mml:msub> </mml:math>

article en

Abstract

The molecular convergent close-coupling (MCCC) method is utilized to calculate cross sections for electron scattering on the ground state of ${\mathrm{Li}}_{2}$. A model-potential approach is used to represent ${\mathrm{Li}}_{2}$ as a quasi-two-electron system above a frozen core, and configuration-interaction calculations are performed to obtain the valence states. Cross sections are calculated at incident electron energies between 0.01 and 500 eV, for elastic, excitation, ionization, and total scattering. Comparison is made with previous results where available. For the elastic-scattering cross section, qualitative agreement is found with previous calculations at low incident energies, and quantitative agreement is found at higher energies. The previously predicted ${}^{2}{\mathrm{\ensuremath{\Pi}}}_{u}$ shape resonance is also found in the present calculations, but at a substantially lower energy and with a larger magnitude. Mixed agreement is found with previous calculations for the excitation of the $1\phantom{\rule{0.16em}{0ex}}^{1}\mathrm{\ensuremath{\Sigma}}_{u}^{+}$ and $1\phantom{\rule{0.16em}{0ex}}^{3}\mathrm{\ensuremath{\Sigma}}_{g}^{+}$ states, and for ionization. The MCCC total cross section is in reasonable agreement with the only available experiment at incident energies greater than 0.5 eV.

Physical review. A/Physical review, AVol. 112(6)
Los Alamos National Laboratory (US), Curtin University (AU)
Openalex Percentile: Top 38%
Atomic and Molecular Physics
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Calculation of cross sections for electron scattering on <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:msub> <mml:mi>Li</mml:mi> <mml:mn>2</mml:mn> </mml:msub> </mml:math> · Physical review. A/Physical review, A (2025) | TGRS Research Map | TGRS