4-Component correlated all-electron study on Eka-actinium Fluoride (E121F) including Gaunt interaction: Accurate analytical form, bonding and influence on rovibrational spectra
Autor(a) principal: | |
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Data de Publicação: | 2016 |
Outros Autores: | , , , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Institucional da UNESP |
Texto Completo: | http://dx.doi.org/10.1016/j.cplett.2016.09.025 http://hdl.handle.net/11449/168956 |
Resumo: | A prolapse-free basis set for Eka-Actinium (E121, Z = 121), numerical atomic calculations on E121, spectroscopic constants and accurate analytical form for the potential energy curve of diatomic E121F obtained at 4-component all-electron CCSD(T) level including Gaunt interaction are presented. The results show a strong and polarized bond (≈181 kcal/mol in strength) between E121 and F, the outermost frontier molecular orbitals from E121F should be fairly similar to the ones from AcF and there is no evidence of break of periodic trends. Moreover, the Gaunt interaction, although small, is expected to influence considerably the overall rovibrational spectra. |
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Repositório Institucional da UNESP |
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spelling |
4-Component correlated all-electron study on Eka-actinium Fluoride (E121F) including Gaunt interaction: Accurate analytical form, bonding and influence on rovibrational spectraA prolapse-free basis set for Eka-Actinium (E121, Z = 121), numerical atomic calculations on E121, spectroscopic constants and accurate analytical form for the potential energy curve of diatomic E121F obtained at 4-component all-electron CCSD(T) level including Gaunt interaction are presented. The results show a strong and polarized bond (≈181 kcal/mol in strength) between E121 and F, the outermost frontier molecular orbitals from E121F should be fairly similar to the ones from AcF and there is no evidence of break of periodic trends. Moreover, the Gaunt interaction, although small, is expected to influence considerably the overall rovibrational spectra.Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)Fundação de Apoio à Pesquisa do Distrito FederalFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)Faculdade de Biotecnologia Instituto de Ciências Biológicas Universidade Federal Do Pará (UFPA)Laboratório de Estrutura Eletrônica E Dinâmica Molecular (LEEDMOL) Instituto de Química Universidade de Brasília (UnB), P.O. Box 04478Departamento de Matemática Universidade Estadual Paulista (UNESP), P.O. Box 473Instituto de Física Universidade de Brasília (UnB), P.O. Box 04455Departamento de Matemática Universidade Estadual Paulista (UNESP), P.O. Box 473CNPq: 157843/2015-7FAPESP: 2013/19289-0FAPESP: 2016/07476-9Universidade Federal do Pará (UFPA)Universidade de Brasília (UnB)Universidade Estadual Paulista (Unesp)Amador, Davi H.T.de Oliveira, Heibbe C.B.Sambrano, Julio R. [UNESP]Gargano, Ricardode Macedo, Luiz Guilherme M.2018-12-11T16:43:46Z2018-12-11T16:43:46Z2016-10-01info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article169-175application/pdfhttp://dx.doi.org/10.1016/j.cplett.2016.09.025Chemical Physics Letters, v. 662, p. 169-175.0009-2614http://hdl.handle.net/11449/16895610.1016/j.cplett.2016.09.0252-s2.0-849880149342-s2.0-84988014934.pdfScopusreponame:Repositório Institucional da UNESPinstname:Universidade Estadual Paulista (UNESP)instacron:UNESPengChemical Physics Letters0,656info:eu-repo/semantics/openAccess2023-11-18T06:14:18Zoai:repositorio.unesp.br:11449/168956Repositório InstitucionalPUBhttp://repositorio.unesp.br/oai/requestopendoar:29462023-11-18T06:14:18Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP)false |
dc.title.none.fl_str_mv |
4-Component correlated all-electron study on Eka-actinium Fluoride (E121F) including Gaunt interaction: Accurate analytical form, bonding and influence on rovibrational spectra |
title |
4-Component correlated all-electron study on Eka-actinium Fluoride (E121F) including Gaunt interaction: Accurate analytical form, bonding and influence on rovibrational spectra |
spellingShingle |
4-Component correlated all-electron study on Eka-actinium Fluoride (E121F) including Gaunt interaction: Accurate analytical form, bonding and influence on rovibrational spectra Amador, Davi H.T. |
title_short |
4-Component correlated all-electron study on Eka-actinium Fluoride (E121F) including Gaunt interaction: Accurate analytical form, bonding and influence on rovibrational spectra |
title_full |
4-Component correlated all-electron study on Eka-actinium Fluoride (E121F) including Gaunt interaction: Accurate analytical form, bonding and influence on rovibrational spectra |
title_fullStr |
4-Component correlated all-electron study on Eka-actinium Fluoride (E121F) including Gaunt interaction: Accurate analytical form, bonding and influence on rovibrational spectra |
title_full_unstemmed |
4-Component correlated all-electron study on Eka-actinium Fluoride (E121F) including Gaunt interaction: Accurate analytical form, bonding and influence on rovibrational spectra |
title_sort |
4-Component correlated all-electron study on Eka-actinium Fluoride (E121F) including Gaunt interaction: Accurate analytical form, bonding and influence on rovibrational spectra |
author |
Amador, Davi H.T. |
author_facet |
Amador, Davi H.T. de Oliveira, Heibbe C.B. Sambrano, Julio R. [UNESP] Gargano, Ricardo de Macedo, Luiz Guilherme M. |
author_role |
author |
author2 |
de Oliveira, Heibbe C.B. Sambrano, Julio R. [UNESP] Gargano, Ricardo de Macedo, Luiz Guilherme M. |
author2_role |
author author author author |
dc.contributor.none.fl_str_mv |
Universidade Federal do Pará (UFPA) Universidade de Brasília (UnB) Universidade Estadual Paulista (Unesp) |
dc.contributor.author.fl_str_mv |
Amador, Davi H.T. de Oliveira, Heibbe C.B. Sambrano, Julio R. [UNESP] Gargano, Ricardo de Macedo, Luiz Guilherme M. |
description |
A prolapse-free basis set for Eka-Actinium (E121, Z = 121), numerical atomic calculations on E121, spectroscopic constants and accurate analytical form for the potential energy curve of diatomic E121F obtained at 4-component all-electron CCSD(T) level including Gaunt interaction are presented. The results show a strong and polarized bond (≈181 kcal/mol in strength) between E121 and F, the outermost frontier molecular orbitals from E121F should be fairly similar to the ones from AcF and there is no evidence of break of periodic trends. Moreover, the Gaunt interaction, although small, is expected to influence considerably the overall rovibrational spectra. |
publishDate |
2016 |
dc.date.none.fl_str_mv |
2016-10-01 2018-12-11T16:43:46Z 2018-12-11T16:43:46Z |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/article |
format |
article |
status_str |
publishedVersion |
dc.identifier.uri.fl_str_mv |
http://dx.doi.org/10.1016/j.cplett.2016.09.025 Chemical Physics Letters, v. 662, p. 169-175. 0009-2614 http://hdl.handle.net/11449/168956 10.1016/j.cplett.2016.09.025 2-s2.0-84988014934 2-s2.0-84988014934.pdf |
url |
http://dx.doi.org/10.1016/j.cplett.2016.09.025 http://hdl.handle.net/11449/168956 |
identifier_str_mv |
Chemical Physics Letters, v. 662, p. 169-175. 0009-2614 10.1016/j.cplett.2016.09.025 2-s2.0-84988014934 2-s2.0-84988014934.pdf |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
Chemical Physics Letters 0,656 |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.format.none.fl_str_mv |
169-175 application/pdf |
dc.source.none.fl_str_mv |
Scopus reponame:Repositório Institucional da UNESP instname:Universidade Estadual Paulista (UNESP) instacron:UNESP |
instname_str |
Universidade Estadual Paulista (UNESP) |
instacron_str |
UNESP |
institution |
UNESP |
reponame_str |
Repositório Institucional da UNESP |
collection |
Repositório Institucional da UNESP |
repository.name.fl_str_mv |
Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP) |
repository.mail.fl_str_mv |
|
_version_ |
1803046545194483712 |