Benchmark rovibrational linelists and Einstein A-coefficients for the primordial molecules and isotopologues

Detalhes bibliográficos
Autor(a) principal: Paulo Henrique Ribeiro Amaral
Data de Publicação: 2019
Outros Autores: Leonardo Gabriel Diniz, Keith A. Jones, Monika Stanke, Alexander Alijah, Ludwik Adamowicz, José Rachid Mohallem
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Institucional da UFMG
Texto Completo: https://doi.org/10.3847/1538-4357/ab1f65
http://hdl.handle.net/1843/64258
https://orcid.org/0000-0003-0799-4143
https://orcid.org/0000-0001-6994-2045
http://orcid.org/0000-0002-4915-0558
https://orcid.org/0000-0001-9557-0484
https://orcid.org/0000-0002-4776-4417
Resumo: CNPq - Conselho Nacional de Desenvolvimento Científico e Tecnológico
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spelling 2024-02-19T19:18:00Z2024-02-19T19:18:00Z20198782114https://doi.org/10.3847/1538-4357/ab1f651538-4357http://hdl.handle.net/1843/64258https://orcid.org/0000-0003-0799-4143https://orcid.org/0000-0001-6994-2045http://orcid.org/0000-0002-4915-0558https://orcid.org/0000-0001-9557-0484https://orcid.org/0000-0002-4776-4417CNPq - Conselho Nacional de Desenvolvimento Científico e TecnológicoCAPES - Coordenação de Aperfeiçoamento de Pessoal de Nível SuperiorComplete benchmark rovibrational energy linelists calculated for the primordial polar molecules of the universe, namely HD+, HD, and the HeH+ isotopologues, with accuracy up to 10−2 cm−1 for low-lying states, are presented. To allow for these calculations to be performed, new high-accuracy potential energy curves, which include the diagonal Born–Oppenheimer adiabatic corrections and the leading relativistic corrections, are determined. Also, a new approach for calculating non-adiabatic corrections involving an effective vibrational nuclear mass obtained based on the atoms-in-molecules theory is employed. The vibrational and rotational masses are taken as being different and dependent on the nuclear distance. Accurate dipole moment curves are calculated and used to generate lists of Einstein A-coefficients. The energy linelists and the sets of Einstein A-coefficients for HD are upgrades of previous calculations including quasibound states, while for HD+ and HeH+ and its isotopologues the present results represent significant improvement over the previous calculations. The results obtained here suggest that, with the inclusion of the non-adiabatic corrections, the accuracy limit at least for low-lying states might have been reached. Thus, further progress should involve accounting for even smaller effects such as the quantum-electrodynamics corrections. The present results represent the state-of-the-art of theoretical spectroscopy of the primordial polar molecules.engUniversidade Federal de Minas GeraisUFMGBrasilICX - DEPARTAMENTO DE FÍSICAThe Astrophysical JournalAstroquímicaAstrochemistryMolecular dataMolecular processesBenchmark rovibrational linelists and Einstein A-coefficients for the primordial molecules and isotopologuesinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articlehttps://iopscience.iop.org/article/10.3847/1538-4357/ab1f65Paulo Henrique Ribeiro AmaralLeonardo Gabriel DinizKeith A. JonesMonika StankeAlexander AlijahLudwik AdamowiczJosé 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/1843/64258/1/License.txtfa505098d172de0bc8864fc1287ffe22MD51ORIGINALBenchmark Rovibrational Linelists and Einstein A-coefficients for the Primordial.pdfBenchmark Rovibrational Linelists and Einstein A-coefficients for the Primordial.pdfapplication/pdf521076https://repositorio.ufmg.br/bitstream/1843/64258/2/Benchmark%20Rovibrational%20Linelists%20and%20Einstein%20A-coefficients%20for%20the%20Primordial.pdf71f91515d5e28e9a24d293fde6dc735bMD521843/642582024-02-19 16:32:26.211oai:repositorio.ufmg.br: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Repositório de PublicaçõesPUBhttps://repositorio.ufmg.br/oaiopendoar:2024-02-19T19:32:26Repositório Institucional da UFMG - Universidade Federal de Minas Gerais (UFMG)false
dc.title.pt_BR.fl_str_mv Benchmark rovibrational linelists and Einstein A-coefficients for the primordial molecules and isotopologues
title Benchmark rovibrational linelists and Einstein A-coefficients for the primordial molecules and isotopologues
spellingShingle Benchmark rovibrational linelists and Einstein A-coefficients for the primordial molecules and isotopologues
Paulo Henrique Ribeiro Amaral
Astrochemistry
Molecular data
Molecular processes
Astroquímica
title_short Benchmark rovibrational linelists and Einstein A-coefficients for the primordial molecules and isotopologues
title_full Benchmark rovibrational linelists and Einstein A-coefficients for the primordial molecules and isotopologues
title_fullStr Benchmark rovibrational linelists and Einstein A-coefficients for the primordial molecules and isotopologues
title_full_unstemmed Benchmark rovibrational linelists and Einstein A-coefficients for the primordial molecules and isotopologues
title_sort Benchmark rovibrational linelists and Einstein A-coefficients for the primordial molecules and isotopologues
author Paulo Henrique Ribeiro Amaral
author_facet Paulo Henrique Ribeiro Amaral
Leonardo Gabriel Diniz
Keith A. Jones
Monika Stanke
Alexander Alijah
Ludwik Adamowicz
José Rachid Mohallem
author_role author
author2 Leonardo Gabriel Diniz
Keith A. Jones
Monika Stanke
Alexander Alijah
Ludwik Adamowicz
José Rachid Mohallem
author2_role author
author
author
author
author
author
dc.contributor.author.fl_str_mv Paulo Henrique Ribeiro Amaral
Leonardo Gabriel Diniz
Keith A. Jones
Monika Stanke
Alexander Alijah
Ludwik Adamowicz
José Rachid Mohallem
dc.subject.por.fl_str_mv Astrochemistry
Molecular data
Molecular processes
topic Astrochemistry
Molecular data
Molecular processes
Astroquímica
dc.subject.other.pt_BR.fl_str_mv Astroquímica
description CNPq - Conselho Nacional de Desenvolvimento Científico e Tecnológico
publishDate 2019
dc.date.issued.fl_str_mv 2019
dc.date.accessioned.fl_str_mv 2024-02-19T19:18:00Z
dc.date.available.fl_str_mv 2024-02-19T19:18:00Z
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/1843/64258
dc.identifier.doi.pt_BR.fl_str_mv https://doi.org/10.3847/1538-4357/ab1f65
dc.identifier.issn.pt_BR.fl_str_mv 1538-4357
dc.identifier.orcid.pt_BR.fl_str_mv https://orcid.org/0000-0003-0799-4143
https://orcid.org/0000-0001-6994-2045
http://orcid.org/0000-0002-4915-0558
https://orcid.org/0000-0001-9557-0484
https://orcid.org/0000-0002-4776-4417
url https://doi.org/10.3847/1538-4357/ab1f65
http://hdl.handle.net/1843/64258
https://orcid.org/0000-0003-0799-4143
https://orcid.org/0000-0001-6994-2045
http://orcid.org/0000-0002-4915-0558
https://orcid.org/0000-0001-9557-0484
https://orcid.org/0000-0002-4776-4417
identifier_str_mv 1538-4357
dc.language.iso.fl_str_mv eng
language eng
dc.relation.ispartof.none.fl_str_mv The Astrophysical Journal
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
dc.source.none.fl_str_mv reponame:Repositório Institucional da UFMG
instname:Universidade Federal de Minas Gerais (UFMG)
instacron:UFMG
instname_str Universidade Federal de Minas Gerais (UFMG)
instacron_str UFMG
institution UFMG
reponame_str Repositório Institucional da UFMG
collection Repositório Institucional da UFMG
bitstream.url.fl_str_mv https://repositorio.ufmg.br/bitstream/1843/64258/1/License.txt
https://repositorio.ufmg.br/bitstream/1843/64258/2/Benchmark%20Rovibrational%20Linelists%20and%20Einstein%20A-coefficients%20for%20the%20Primordial.pdf
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