Non-adiabatic effects in the H3+ spectrum

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dc.creatorMonika Stanke
dc.creatorLudwik Adamowicz
dc.creatorLeonardo Gabriel Diniz
dc.creatorJosé Rachid Mohallem
dc.creatorAlexander Alijah
dc.creatorPaulo Henrique Ribeiro Amaral
dc.date.accessioned2024-02-20T11:48:30Z
dc.date.accessioned2025-09-09T00:12:45Z
dc.date.available2024-02-20T11:48:30Z
dc.date.issued2019
dc.description.sponsorshipCNPq - Conselho Nacional de Desenvolvimento Científico e Tecnológico
dc.description.sponsorshipFAPEMIG - Fundação de Amparo à Pesquisa do Estado de Minas Gerais
dc.format.mimetypepdf
dc.identifier.doihttps://doi.org/10.1098/rsta.2018.0411
dc.identifier.issn1471-2962
dc.identifier.urihttps://hdl.handle.net/1843/64272
dc.languageeng
dc.publisherUniversidade Federal de Minas Gerais
dc.relation.ispartofPhilosophical Transactions A
dc.rightsAcesso Aberto
dc.subjectAstrofísica
dc.subjectEspectroscopia molecular
dc.subject.otherMolecular astrophysics
dc.subject.otherMolecular spectroscopy
dc.subject.otherNon-adiabatic effect
dc.subject.otherTheoretical high-resolution spectroscopy
dc.subject.otherRovibrational states
dc.subject.otherEffective reduced mass
dc.titleNon-adiabatic effects in the H3+ spectrum
dc.typeArtigo de periódico
local.citation.epage15
local.citation.issue2154
local.citation.spage1
local.citation.volume377
local.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’.
local.identifier.orcidhttps://orcid.org/0000-0001-9136-5125
local.identifier.orcidhttps://orcid.org/0000-0001-6994-2045
local.identifier.orcidhttps://orcid.org/0000-0002-4776-4417
local.identifier.orcidhttp://orcid.org/0000-0002-4915-0558
local.identifier.orcidhttps://orcid.org/0000-0003-0799-4143
local.publisher.countryBrasil
local.publisher.departmentICX - DEPARTAMENTO DE FÍSICA
local.publisher.initialsUFMG
local.url.externahttps://royalsocietypublishing.org/doi/10.1098/rsta.2018.0411

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