1. Repositório Institucional da UFMG
  2. Publicações Científicas e Culturais
  3. Artigo de Periódico
Please use this identifier to cite or link to this item: http://hdl.handle.net/1843/64004
Full metadata record
DC FieldValueLanguage
dc.creatorAntonio Francisco Cruz Arapiracapt_BR
dc.creatorJosé Rachid Mohallempt_BR
dc.date.accessioned2024-02-16T13:05:01Z-
dc.date.available2024-02-16T13:05:01Z-
dc.date.issued2016-
dc.citation.volume144pt_BR
dc.citation.issue14pt_BR
dc.citation.spage144301-1pt_BR
dc.citation.epage144301-5pt_BR
dc.identifier.doihttps://doi.org/10.1063/1.4945381pt_BR
dc.identifier.issn1089-7690pt_BR
dc.identifier.urihttp://hdl.handle.net/1843/64004-
dc.description.resumoDFT-B3LYP post-Born-Oppenheimer (finite-nuclear-mass-correction (FNMC)) calculations of vibrationally averaged isotopic dipole moments of methane and benzene, which compare well with experimental values, are reported. For methane, in addition to the principal vibrational contribution to the molecular asymmetry, FNMC accounts for the surprisingly large Born-Oppenheimer error of about 34% to the dipole moments. This unexpected result is explained in terms of concurrent electronic and vibrational contributions. The calculated dipole moment of C6H3D3 is about twice as large as the measured dipole moment of C6H5D. Computational progress is advanced concerning applications to larger systems and the choice of appropriate basis sets. The simpler procedure of performing vibrational averaging on the Born-Oppenheimer level and then adding the FNMC contribution evaluated at the equilibrium distance is shown to be appropriate. Also, the basis set choice is made by heuristic analysis of the physical behavior of the systems, instead of by comparison with experiments.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.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 Journal of Chemical Physics-
dc.rightsAcesso Restritopt_BR
dc.subjectCorrelation-consistent basis setspt_BR
dc.subjectHamiltonian mechanicspt_BR
dc.subjectAstrophysicspt_BR
dc.subjectPerturbation theorypt_BR
dc.subjectMolecular propertiespt_BR
dc.subjectOrganic compoundspt_BR
dc.subjectHeterocyclic compoundspt_BR
dc.subject.otherMecânica Hamiltonianapt_BR
dc.subject.otherAstrofísicapt_BR
dc.subject.otherCompostos orgânicospt_BR
dc.subject.otherCompostos heterocíclicospt_BR
dc.titleVibrationally averaged dipole moments of methane and benzene isotopologuespt_BR
dc.typeArtigo de Periódicopt_BR
dc.url.externahttps://pubs.aip.org/aip/jcp/article/144/14/144301/194920/Vibrationally-averaged-dipole-moments-of-methanept_BR
dc.identifier.orcidhttps://orcid.org/0000-0002-7294-1841pt_BR
dc.identifier.orcidhttps://orcid.org/0000-0002-4776-4417pt_BR
Appears in Collections:Artigo de Periódico

Files in This Item:
There are no files associated with this item.
Show simple item record


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.