Vibrationally averaged dipole moments of methane and benzene isotopologues

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dc.creatorAntonio Francisco Cruz Arapiraca
dc.creatorJosé Rachid Mohallem
dc.date.accessioned2024-02-16T13:05:01Z
dc.date.accessioned2025-09-08T23:47:19Z
dc.date.available2024-02-16T13:05:01Z
dc.date.issued2016
dc.description.sponsorshipCNPq - Conselho Nacional de Desenvolvimento Científico e Tecnológico
dc.description.sponsorshipFAPEMIG - Fundação de Amparo à Pesquisa do Estado de Minas Gerais
dc.identifier.doihttps://doi.org/10.1063/1.4945381
dc.identifier.issn1089-7690
dc.identifier.urihttps://hdl.handle.net/1843/64004
dc.languageeng
dc.publisherUniversidade Federal de Minas Gerais
dc.relation.ispartofThe Journal of Chemical Physics
dc.rightsAcesso Restrito
dc.subjectMecânica Hamiltoniana
dc.subjectAstrofísica
dc.subjectCompostos orgânicos
dc.subjectCompostos heterocíclicos
dc.subject.otherCorrelation-consistent basis sets
dc.subject.otherHamiltonian mechanics
dc.subject.otherAstrophysics
dc.subject.otherPerturbation theory
dc.subject.otherMolecular properties
dc.subject.otherOrganic compounds
dc.subject.otherHeterocyclic compounds
dc.titleVibrationally averaged dipole moments of methane and benzene isotopologues
dc.typeArtigo de periódico
local.citation.epage144301-5
local.citation.issue14
local.citation.spage144301-1
local.citation.volume144
local.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.
local.identifier.orcidhttps://orcid.org/0000-0002-7294-1841
local.identifier.orcidhttps://orcid.org/0000-0002-4776-4417
local.publisher.countryBrasil
local.publisher.departmentICX - DEPARTAMENTO DE FÍSICA
local.publisher.initialsUFMG
local.url.externahttps://pubs.aip.org/aip/jcp/article/144/14/144301/194920/Vibrationally-averaged-dipole-moments-of-methane

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