Accurate dipole moment curve and non-adiabatic effects on the high resolution spectroscopic properties of the LiH molecule

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dc.creatorLeonardo Gabriel Diniz
dc.creatorNikita Kirnosov
dc.creatorAlexander Alijah
dc.creatorJosé Rachid Mohallem
dc.creatorLudwik Adamowicz
dc.date.accessioned2024-02-16T13:23:50Z
dc.date.accessioned2025-09-09T00:01:57Z
dc.date.available2024-02-16T13:23:50Z
dc.date.issued2016
dc.description.sponsorshipCNPq - Conselho Nacional de Desenvolvimento Científico e Tecnológico
dc.description.sponsorshipCAPES - Coordenação de Aperfeiçoamento de Pessoal de Nível Superior
dc.identifier.doihttps://doi.org/10.1016/j.jms.2016.03.001
dc.identifier.issn0022-2852
dc.identifier.urihttps://hdl.handle.net/1843/64006
dc.languageeng
dc.publisherUniversidade Federal de Minas Gerais
dc.relation.ispartofJournal of Molecular Spectroscopy
dc.rightsAcesso Restrito
dc.subjectMomentos dipolares
dc.subjectHidreto de lítio
dc.subject.otherDipole moment
dc.subject.otherEinstein coefficients
dc.subject.otherNon-adiabatic effects
dc.titleAccurate dipole moment curve and non-adiabatic effects on the high resolution spectroscopic properties of the LiH molecule
dc.typeArtigo de periódico
local.citation.epage28
local.citation.spage22
local.citation.volume322
local.description.resumoA very accurate dipole moment curve (DMC) for the ground X1 Rþ electronic state of the 7LiH molecule is reported. It is calculated with the use of all-particle explicitly correlated Gaussian functions with shifted centers. The DMC – the most accurate to our knowledge – and the corresponding highly accurate potential energy curve are used to calculate the transition energies, the transition dipole moments, and the Einstein coefficients for the rovibrational transitions with DJ ¼ 1 and Dv 6 5. The importance of the non-adiabatic effects in determining these properties is evaluated using the model of a vibrational R-dependent effective reduced mass in the rovibrational calculations introduced earlier (Diniz et al., 2015). The results of the present calculations are used to assess the quality of the two complete linelists of 7 LiH available in the literature.
local.identifier.orcidhttps://orcid.org/0000-0001-6994-2045
local.identifier.orcidhttp://orcid.org/0000-0002-4915-0558
local.identifier.orcidhttps://orcid.org/0000-0002-4776-4417
local.publisher.countryBrasil
local.publisher.departmentICX - DEPARTAMENTO DE FÍSICA
local.publisher.initialsUFMG
local.url.externahttps://www.sciencedirect.com/science/article/pii/S0022285216300297

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