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

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dc.creatorPaulo Henrique Ribeiro Amaral
dc.creatorLeonardo Gabriel Diniz
dc.creatorKeith A. Jones
dc.creatorMonika Stanke
dc.creatorAlexander Alijah
dc.creatorLudwik Adamowicz
dc.creatorJosé Rachid Mohallem
dc.date.accessioned2024-02-19T19:18:00Z
dc.date.accessioned2025-09-09T00:31:18Z
dc.date.available2024-02-19T19:18:00Z
dc.date.issued2019
dc.description.sponsorshipCNPq - Conselho Nacional de Desenvolvimento Científico e Tecnológico
dc.description.sponsorshipCAPES - Coordenação de Aperfeiçoamento de Pessoal de Nível Superior
dc.format.mimetypepdf
dc.identifier.doihttps://doi.org/10.3847/1538-4357/ab1f65
dc.identifier.issn1538-4357
dc.identifier.urihttps://hdl.handle.net/1843/64258
dc.languageeng
dc.publisherUniversidade Federal de Minas Gerais
dc.relation.ispartofThe Astrophysical Journal
dc.rightsAcesso Aberto
dc.subjectAstroquímica
dc.subject.otherAstrochemistry
dc.subject.otherMolecular data
dc.subject.otherMolecular processes
dc.titleBenchmark rovibrational linelists and Einstein A-coefficients for the primordial molecules and isotopologues
dc.typeArtigo de periódico
local.citation.epage14
local.citation.issue2
local.citation.spage1
local.citation.volume878
local.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.
local.identifier.orcidhttps://orcid.org/0000-0003-0799-4143
local.identifier.orcidhttps://orcid.org/0000-0001-6994-2045
local.identifier.orcidhttp://orcid.org/0000-0002-4915-0558
local.identifier.orcidhttps://orcid.org/0000-0001-9557-0484
local.identifier.orcidhttps://orcid.org/0000-0002-4776-4417
local.publisher.countryBrasil
local.publisher.departmentICX - DEPARTAMENTO DE FÍSICA
local.publisher.initialsUFMG
local.url.externahttps://iopscience.iop.org/article/10.3847/1538-4357/ab1f65

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