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DC Field | Value | Language |
---|---|---|
dc.creator | Paulo Henrique Ribeiro Amaral | pt_BR |
dc.creator | José Rachid Mohallem | pt_BR |
dc.date.accessioned | 2024-02-26T13:01:43Z | - |
dc.date.available | 2024-02-26T13:01:43Z | - |
dc.date.issued | 2017 | - |
dc.citation.volume | 146 | pt_BR |
dc.citation.issue | 19 | pt_BR |
dc.citation.spage | 194103-1 | pt_BR |
dc.citation.epage | 194103-7 | pt_BR |
dc.identifier.doi | https://doi.org/10.1063/1.4983394 | pt_BR |
dc.identifier.issn | 1089-7690 | pt_BR |
dc.identifier.uri | http://hdl.handle.net/1843/64687 | - |
dc.description.resumo | A 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. | pt_BR |
dc.description.sponsorship | CNPq - Conselho Nacional de Desenvolvimento Científico e Tecnológico | pt_BR |
dc.description.sponsorship | FAPEMIG - Fundação de Amparo à Pesquisa do Estado de Minas Gerais | pt_BR |
dc.language | eng | pt_BR |
dc.publisher | Universidade Federal de Minas Gerais | pt_BR |
dc.publisher.country | Brasil | pt_BR |
dc.publisher.department | ICX - DEPARTAMENTO DE FÍSICA | pt_BR |
dc.publisher.initials | UFMG | pt_BR |
dc.relation.ispartof | The Journal of Chemical Physics | - |
dc.rights | Acesso Restrito | pt_BR |
dc.subject | Quantum chemistry | pt_BR |
dc.subject | Bond analysis | pt_BR |
dc.subject | Nonadiabatic corrections | pt_BR |
dc.subject.other | Química quântica | pt_BR |
dc.subject.other | Moléculas | pt_BR |
dc.title | Core-valence stockholder AIM analysis and its connection to nonadiabatic effects in small molecules | pt_BR |
dc.type | Artigo de Periódico | pt_BR |
dc.url.externa | https://pubs.aip.org/aip/jcp/article/146/19/194103/195671/Core-valence-stockholder-AIM-analysis-and-its | pt_BR |
dc.identifier.orcid | https://orcid.org/0000-0003-0799-4143 | pt_BR |
dc.identifier.orcid | https://orcid.org/0000-0002-4776-4417 | pt_BR |
Appears in Collections: | Artigo de Periódico |
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