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Please use this identifier to cite or link to this item: http://hdl.handle.net/1843/64272
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dc.creatorMonika Stankept_BR
dc.creatorLudwik Adamowiczpt_BR
dc.creatorLeonardo Gabriel Dinizpt_BR
dc.creatorJosé Rachid Mohallempt_BR
dc.creatorAlexander Alijahpt_BR
dc.creatorPaulo Henrique Ribeiro Amaralpt_BR
dc.date.accessioned2024-02-20T11:48:30Z-
dc.date.available2024-02-20T11:48:30Z-
dc.date.issued2019-
dc.citation.volume377pt_BR
dc.citation.issue2154pt_BR
dc.citation.spage1pt_BR
dc.citation.epage15pt_BR
dc.identifier.doihttps://doi.org/10.1098/rsta.2018.0411pt_BR
dc.identifier.issn1471-2962pt_BR
dc.identifier.urihttp://hdl.handle.net/1843/64272-
dc.description.resumoThe effect of non-adiabatic coupling on the computed rovibrational energy levels amounts to about 2 cm−1 for H3+ and must be included in high-accuracy calculations. Different strategies to obtain the corresponding energy shifts are reviewed in the article. A promising way is to introduce effective vibrational reduced masses that depend on the nuclear configuration. A new empirical method that uses the stockholder atoms-in-molecules approach to this effect is presented and applied to H3+. Furthermore, a highly accurate potential energy surface for the D3+ isotopologue, which includes relativistic and leading quantum electrodynamic terms, is constructed and used to analyse the observed rovibrational frequencies for this molecule. Accurate band origins are obtained that improve existing data. This article is part of a discussion meeting issue ‘Advances in hydrogen molecular ions: H3+, H5+ and beyond’.pt_BR
dc.description.sponsorshipCNPq - Conselho Nacional de Desenvolvimento Científico e Tecnológicopt_BR
dc.description.sponsorshipFAPEMIG - Fundação de Amparo à Pesquisa do Estado de Minas Geraispt_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.ispartofPhilosophical Transactions A-
dc.rightsAcesso Abertopt_BR
dc.subjectMolecular astrophysicspt_BR
dc.subjectMolecular spectroscopypt_BR
dc.subjectNon-adiabatic effectpt_BR
dc.subjectTheoretical high-resolution spectroscopypt_BR
dc.subjectRovibrational statespt_BR
dc.subjectEffective reduced masspt_BR
dc.subject.otherAstrofísicapt_BR
dc.subject.otherEspectroscopia molecularpt_BR
dc.titleNon-adiabatic effects in the H3+ spectrumpt_BR
dc.typeArtigo de Periódicopt_BR
dc.url.externahttps://royalsocietypublishing.org/doi/10.1098/rsta.2018.0411pt_BR
dc.identifier.orcidhttps://orcid.org/0000-0001-9136-5125pt_BR
dc.identifier.orcidhttps://orcid.org/0000-0001-6994-2045pt_BR
dc.identifier.orcidhttps://orcid.org/0000-0002-4776-4417pt_BR
dc.identifier.orcidhttp://orcid.org/0000-0002-4915-0558pt_BR
dc.identifier.orcidhttps://orcid.org/0000-0003-0799-4143pt_BR
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