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Please use this identifier to cite or link to this item: http://hdl.handle.net/1843/64258
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dc.creatorPaulo Henrique Ribeiro Amaralpt_BR
dc.creatorLeonardo Gabriel Dinizpt_BR
dc.creatorKeith A. Jonespt_BR
dc.creatorMonika Stankept_BR
dc.creatorAlexander Alijahpt_BR
dc.creatorLudwik Adamowiczpt_BR
dc.creatorJosé Rachid Mohallempt_BR
dc.date.accessioned2024-02-19T19:18:00Z-
dc.date.available2024-02-19T19:18:00Z-
dc.date.issued2019-
dc.citation.volume878pt_BR
dc.citation.issue2pt_BR
dc.citation.spage1pt_BR
dc.citation.epage14pt_BR
dc.identifier.doihttps://doi.org/10.3847/1538-4357/ab1f65pt_BR
dc.identifier.issn1538-4357pt_BR
dc.identifier.urihttp://hdl.handle.net/1843/64258-
dc.description.resumoComplete 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.pt_BR
dc.description.sponsorshipCNPq - Conselho Nacional de Desenvolvimento Científico e Tecnológicopt_BR
dc.description.sponsorshipCAPES - Coordenação de Aperfeiçoamento de Pessoal de Nível Superiorpt_BR
dc.format.mimetypepdfpt_BR
dc.languageengpt_BR
dc.publisherUniversidade Federal de Minas Geraispt_BR
dc.publisher.countryBrasilpt_BR
dc.publisher.departmentICX - DEPARTAMENTO DE FÍSICApt_BR
dc.publisher.initialsUFMGpt_BR
dc.relation.ispartofThe Astrophysical Journal-
dc.rightsAcesso Abertopt_BR
dc.subjectAstrochemistrypt_BR
dc.subjectMolecular datapt_BR
dc.subjectMolecular processespt_BR
dc.subject.otherAstroquímicapt_BR
dc.titleBenchmark rovibrational linelists and Einstein A-coefficients for the primordial molecules and isotopologuespt_BR
dc.typeArtigo de Periódicopt_BR
dc.url.externahttps://iopscience.iop.org/article/10.3847/1538-4357/ab1f65pt_BR
dc.identifier.orcidhttps://orcid.org/0000-0003-0799-4143pt_BR
dc.identifier.orcidhttps://orcid.org/0000-0001-6994-2045pt_BR
dc.identifier.orcidhttp://orcid.org/0000-0002-4915-0558pt_BR
dc.identifier.orcidhttps://orcid.org/0000-0001-9557-0484pt_BR
dc.identifier.orcidhttps://orcid.org/0000-0002-4776-4417pt_BR
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