On the role of molecular polarizability in positron coupling to vibrations in homonuclear diatomics
Autor(a) principal: | |
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Data de Publicação: | 2022 |
Outros Autores: | |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Institucional da UFMG |
Texto Completo: | https://doi.org/10.3389/fphy.2022.890426 http://hdl.handle.net/1843/64307 https://orcid.org/0000-0002-9120-453X https://orcid.org/0000-0002-4776-4417 |
Resumo: | In a previous work [Poveda, Varella, and Mohallem (Poveda et al., Atoms, 2021, 9: 64) it was shown that the bell-like shape of the 0 → 1 vibrational excitation cross section of H2 as a function of the incoming positron energy, with its characteristic sharp onset at threshold, can be accounted for by a simple model which couples the positron to the vibrational mode of the molecule, throught the behavior of the target polarizabitity with the internuclear bond distance. The study, carried out via time-dependent wave-packet dynamics propagation, relies on a two-dimensional potential energy surface involving just the scattering (positron-target) and vibrational (target) coordinates. Here the model is extended to the full three-dimensional configuration space of the positron-diatomic complex, with the cross sections computed within a time-independent close-coupling approach. The present results confirm the previous findings, shedding light on the mechanisms through which a low-energy positron couples to the molecular vibrations. |
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2024-02-20T12:58:40Z2024-02-20T12:58:40Z20221017https://doi.org/10.3389/fphy.2022.8904262296-424Xhttp://hdl.handle.net/1843/64307https://orcid.org/0000-0002-9120-453Xhttps://orcid.org/0000-0002-4776-4417In a previous work [Poveda, Varella, and Mohallem (Poveda et al., Atoms, 2021, 9: 64) it was shown that the bell-like shape of the 0 → 1 vibrational excitation cross section of H2 as a function of the incoming positron energy, with its characteristic sharp onset at threshold, can be accounted for by a simple model which couples the positron to the vibrational mode of the molecule, throught the behavior of the target polarizabitity with the internuclear bond distance. The study, carried out via time-dependent wave-packet dynamics propagation, relies on a two-dimensional potential energy surface involving just the scattering (positron-target) and vibrational (target) coordinates. Here the model is extended to the full three-dimensional configuration space of the positron-diatomic complex, with the cross sections computed within a time-independent close-coupling approach. The present results confirm the previous findings, shedding light on the mechanisms through which a low-energy positron couples to the molecular vibrations.engUniversidade Federal de Minas GeraisUFMGBrasilICX - DEPARTAMENTO DE FÍSICAFrontiers in PhysicsPositronsPositron scatteringClose-coupling methodElastic cross sectionVibrational excitation cross sectionPositron annihilationOn the role of molecular polarizability in positron coupling to vibrations in homonuclear diatomicsinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articlehttps://www.frontiersin.org/articles/10.3389/fphy.2022.890426/fullLuis Argel Poveda CalviñoJosé Rachid Mohallemapplication/pdfinfo:eu-repo/semantics/openAccessreponame:Repositório Institucional da UFMGinstname:Universidade Federal de Minas Gerais (UFMG)instacron:UFMGLICENSELicense.txtLicense.txttext/plain; charset=utf-82042https://repositorio.ufmg.br/bitstream/1843/64307/1/License.txtfa505098d172de0bc8864fc1287ffe22MD51ORIGINALOn the Role of Molecular Polarizability.pdfOn the Role of Molecular Polarizability.pdfapplication/pdf382798https://repositorio.ufmg.br/bitstream/1843/64307/2/On%20the%20Role%20of%20Molecular%20Polarizability.pdffeda9e153df2b04a39d918188c202e3bMD521843/643072024-02-20 13:12:08.503oai:repositorio.ufmg.br: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Repositório de PublicaçõesPUBhttps://repositorio.ufmg.br/oaiopendoar:2024-02-20T16:12:08Repositório Institucional da UFMG - Universidade Federal de Minas Gerais (UFMG)false |
dc.title.pt_BR.fl_str_mv |
On the role of molecular polarizability in positron coupling to vibrations in homonuclear diatomics |
title |
On the role of molecular polarizability in positron coupling to vibrations in homonuclear diatomics |
spellingShingle |
On the role of molecular polarizability in positron coupling to vibrations in homonuclear diatomics Luis Argel Poveda Calviño Positron scattering Close-coupling method Elastic cross section Vibrational excitation cross section Positron annihilation Positrons |
title_short |
On the role of molecular polarizability in positron coupling to vibrations in homonuclear diatomics |
title_full |
On the role of molecular polarizability in positron coupling to vibrations in homonuclear diatomics |
title_fullStr |
On the role of molecular polarizability in positron coupling to vibrations in homonuclear diatomics |
title_full_unstemmed |
On the role of molecular polarizability in positron coupling to vibrations in homonuclear diatomics |
title_sort |
On the role of molecular polarizability in positron coupling to vibrations in homonuclear diatomics |
author |
Luis Argel Poveda Calviño |
author_facet |
Luis Argel Poveda Calviño José Rachid Mohallem |
author_role |
author |
author2 |
José Rachid Mohallem |
author2_role |
author |
dc.contributor.author.fl_str_mv |
Luis Argel Poveda Calviño José Rachid Mohallem |
dc.subject.por.fl_str_mv |
Positron scattering Close-coupling method Elastic cross section Vibrational excitation cross section Positron annihilation |
topic |
Positron scattering Close-coupling method Elastic cross section Vibrational excitation cross section Positron annihilation Positrons |
dc.subject.other.pt_BR.fl_str_mv |
Positrons |
description |
In a previous work [Poveda, Varella, and Mohallem (Poveda et al., Atoms, 2021, 9: 64) it was shown that the bell-like shape of the 0 → 1 vibrational excitation cross section of H2 as a function of the incoming positron energy, with its characteristic sharp onset at threshold, can be accounted for by a simple model which couples the positron to the vibrational mode of the molecule, throught the behavior of the target polarizabitity with the internuclear bond distance. The study, carried out via time-dependent wave-packet dynamics propagation, relies on a two-dimensional potential energy surface involving just the scattering (positron-target) and vibrational (target) coordinates. Here the model is extended to the full three-dimensional configuration space of the positron-diatomic complex, with the cross sections computed within a time-independent close-coupling approach. The present results confirm the previous findings, shedding light on the mechanisms through which a low-energy positron couples to the molecular vibrations. |
publishDate |
2022 |
dc.date.issued.fl_str_mv |
2022 |
dc.date.accessioned.fl_str_mv |
2024-02-20T12:58:40Z |
dc.date.available.fl_str_mv |
2024-02-20T12:58:40Z |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/article |
format |
article |
status_str |
publishedVersion |
dc.identifier.uri.fl_str_mv |
http://hdl.handle.net/1843/64307 |
dc.identifier.doi.pt_BR.fl_str_mv |
https://doi.org/10.3389/fphy.2022.890426 |
dc.identifier.issn.pt_BR.fl_str_mv |
2296-424X |
dc.identifier.orcid.pt_BR.fl_str_mv |
https://orcid.org/0000-0002-9120-453X https://orcid.org/0000-0002-4776-4417 |
url |
https://doi.org/10.3389/fphy.2022.890426 http://hdl.handle.net/1843/64307 https://orcid.org/0000-0002-9120-453X https://orcid.org/0000-0002-4776-4417 |
identifier_str_mv |
2296-424X |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.ispartof.none.fl_str_mv |
Frontiers in Physics |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.format.none.fl_str_mv |
application/pdf |
dc.publisher.none.fl_str_mv |
Universidade Federal de Minas Gerais |
dc.publisher.initials.fl_str_mv |
UFMG |
dc.publisher.country.fl_str_mv |
Brasil |
dc.publisher.department.fl_str_mv |
ICX - DEPARTAMENTO DE FÍSICA |
publisher.none.fl_str_mv |
Universidade Federal de Minas Gerais |
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reponame:Repositório Institucional da UFMG instname:Universidade Federal de Minas Gerais (UFMG) instacron:UFMG |
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