Core-valence stockholder AIM analysis and its connection to nonadiabatic effects in small molecules

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dc.creatorPaulo Henrique Ribeiro Amaral
dc.creatorJosé Rachid Mohallem
dc.date.accessioned2024-02-26T13:01:43Z
dc.date.accessioned2025-09-09T01:02:37Z
dc.date.available2024-02-26T13:01:43Z
dc.date.issued2017
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/10.1063/1.4983394
dc.identifier.issn1089-7690
dc.identifier.urihttps://hdl.handle.net/1843/64687
dc.languageeng
dc.publisherUniversidade Federal de Minas Gerais
dc.relation.ispartofThe Journal of Chemical Physics
dc.rightsAcesso Restrito
dc.subjectQuímica quântica
dc.subjectMoléculas
dc.subject.otherQuantum chemistry
dc.subject.otherBond analysis
dc.subject.otherNonadiabatic corrections
dc.titleCore-valence stockholder AIM analysis and its connection to nonadiabatic effects in small molecules
dc.typeArtigo de periódico
local.citation.epage194103-7
local.citation.issue19
local.citation.spage194103-1
local.citation.volume146
local.description.resumoA previous theory of separation of motions of core and valence fractions of electrons in a molecule [J. R. Mohallem et al., Chem. Phys. Lett. 501, 575 (2011)] is invoked as basis for the useful concept of Atoms-in-Molecules (AIM) in the stockholder scheme. The output is a new tool for the analysis of the chemical bond that identifies core and valence electron density fractions (core-valence stockholder AIM (CVSAIM)). One-electron effective potentials for each atom are developed, which allow the identification of the parts of the AIM which move along with the nuclei (cores). This procedure results in a general method for obtaining effective masses that yields accurate non-adiabatic corrections to vibrational energies, necessary to attain cm−1 accuracy in molecular spectroscopy. The clear-cut determination of the core masses is exemplified for either homonuclear (⁠ ⁠, H2) or heteronuclear (HeH+, LiH) molecules. The connection of CVSAIM with independent physically meaningful quantities can resume the question of whether they are observable or not.
local.identifier.orcidhttps://orcid.org/0000-0003-0799-4143
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/146/19/194103/195671/Core-valence-stockholder-AIM-analysis-and-its

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