Negative imaginary potential to model ionization in atoms and molecules by electron impact

The low-energy electron-molecule collisions have several implications for the behavior of microscopic and macroscopic environments. One of the most important consequences of this event is molecular ionization due to the electron impact. Since the inclusion of ionization effects through ab initio methods is challenging, we implemented a negative imaginary potential to act as a sinkhole of probability flux to mimic the ionization effects in electron-molecule collisions. We employed an iterative procedure to reproduce the total ionization cross sections computed with the binary-encounter-Bethe model and investigated some Gaussian distributions representing the model potential. Also, in light of obtaining a model with a reasonable physical significance and avoiding arbitrariness, we performed calculations using the probability density as an imaginary potential. Our main goal is to investigate the effect of an absorption potential in the elastic and inelastic channels in ab initio calculations using the Schwinger multichannel method. The results obtained in this study using ${\mathrm{H}}_{2}$ as a test case are encouraging, since the absorption channel disputes flux probability with other channels.

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Publication Details

Journal
Physical review. A/Physical review, A
Published
2024-08-12
DOI
https://doi.org/10.1103/physreva.110.022808
Citations
4
Primary Topic
Atomic and Molecular Physics
Type
article
Field-Weighted Citation Impact
1.35

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article

Negative imaginary potential to model ionization in atoms and molecules by electron impact

Marco A. P. Lima, Alan Guilherme Falkowski, M. H. F. Bettega
4 citations
Physical review. A/Physical review, A
Atomic and Molecular Physics
1.35
article

Negative imaginary potential to model ionization in atoms and molecules by electron impact

Marco A. P. Lima, Alan Guilherme Falkowski, M. H. F. Bettega
article en
4 citations

Abstract

The low-energy electron-molecule collisions have several implications for the behavior of microscopic and macroscopic environments. One of the most important consequences of this event is molecular ionization due to the electron impact. Since the inclusion of ionization effects through ab initio methods is challenging, we implemented a negative imaginary potential to act as a sinkhole of probability flux to mimic the ionization effects in electron-molecule collisions. We employed an iterative procedure to reproduce the total ionization cross sections computed with the binary-encounter-Bethe model and investigated some Gaussian distributions representing the model potential. Also, in light of obtaining a model with a reasonable physical significance and avoiding arbitrariness, we performed calculations using the probability density as an imaginary potential. Our main goal is to investigate the effect of an absorption potential in the elastic and inelastic channels in ab initio calculations using the Schwinger multichannel method. The results obtained in this study using ${\mathrm{H}}_{2}$ as a test case are encouraging, since the absorption channel disputes flux probability with other channels.

Physical review. A/Physical review, AVol. 110(2)
Universidade Estadual de Campinas (UNICAMP) (BR), Universidade Federal do Paraná (BR)
Coordenação de Aperfeiçoamento de Pessoal de Nível Superior, Conselho Nacional de Desenvolvimento Científico e Tecnológico, Centro Nacional de Processamento de Alto Desempenho em São Paulo
Climate action
Openalex Percentile: Top 20%
Atomic and Molecular Physics
1.35
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Negative imaginary potential to model ionization in atoms and molecules by electron impact — Marco A. P. Lima, Alan Guilherme Falkowski, et al. · Physical review. A/Physical review, A (2024) | TGRS Research Map | TGRS