The hyperfine structure of the lowest doublet states of the LiO2 isomers: a density-functional-theory assessment

Detalhes bibliográficos
Autor(a) principal: Oliveira, João P C
Data de Publicação: 2010
Outros Autores: Rivelino, Roberto
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Institucional da UFBA
Texto Completo: http://www.repositorio.ufba.br/ri/handle/ri/13250
Resumo: Texto completo: acesso restrito. p. 1-8
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spelling Oliveira, João P CRivelino, RobertoOliveira, João P CRivelino, Roberto2013-10-15T15:27:12Z20100953-4075http://www.repositorio.ufba.br/ri/handle/ri/13250v. 43, n. 9Texto completo: acesso restrito. p. 1-8Density-functional-theory (DFT) calculations of the hyperfine coupling constants (HFCCs) are systematically reported for the lithium superoxide (LiO2) structural isomers in the doublet ground states, {\rm \tilde X} 2A2 and 2Π. Also, structure, harmonic frequencies, rotational constants and dipole moments have been computed at different levels of theory. Our results calculated for the 2A2 state are compared with the available data of matrix-isolated LiO2. Geometric parameters and vibrational modes compare well with available experimental data. However, the present density-functional results show a strong dependence of the isotropic HFCCs on the level of approximation as well as the molecular geometry. Our results confirm that the anisotropic contributions are less sensitive to the exchange-correlation potentials and basis sets. We have obtained the best estimate of the isotropic HFCC (in comparison with the experimental trends) by using the hybrid scheme that combines the Perdew-Wang's 1991 correlation functional with the adiabatic connection. This study allows us to gauge DFT methods for future applications in the alkali superoxide series, as well as open-shell metal centres interacting with dioxygen in biological systems.Submitted by Suelen Reis (suziy.ellen@gmail.com) on 2013-08-29T16:03:34Z No. of bitstreams: 1 0953-4075_43_9_095101.pdf: 524288 bytes, checksum: 55ac78341a9b1f81b72dcf40eff21aa7 (MD5)Approved for entry into archive by Rodrigo Meirelles(rodrigomei@ufba.br) on 2013-10-15T15:27:11Z (GMT) No. of bitstreams: 1 0953-4075_43_9_095101.pdf: 524288 bytes, checksum: 55ac78341a9b1f81b72dcf40eff21aa7 (MD5)Made available in DSpace on 2013-10-15T15:27:12Z (GMT). No. of bitstreams: 1 0953-4075_43_9_095101.pdf: 524288 bytes, checksum: 55ac78341a9b1f81b72dcf40eff21aa7 (MD5) Previous issue date: 2010http://dx.doi.org/10.1088/0953-4075/43/9/095101reponame:Repositório Institucional da UFBAinstname:Universidade Federal da Bahia (UFBA)instacron:UFBAThe hyperfine structure of the lowest doublet states of the LiO2 isomers: a density-functional-theory assessmentJournal of Physics B: Atomic, Molecular and Optical Physicsinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article10000-01-01enginfo:eu-repo/semantics/openAccessORIGINAL0953-4075_43_9_095101.pdf0953-4075_43_9_095101.pdfapplication/pdf524288https://repositorio.ufba.br/bitstream/ri/13250/1/0953-4075_43_9_095101.pdf55ac78341a9b1f81b72dcf40eff21aa7MD51LICENSElicense.txtlicense.txttext/plain1762https://repositorio.ufba.br/bitstream/ri/13250/2/license.txt1b89a9a0548218172d7c829f87a0eab9MD52TEXT0953-4075_43_9_095101.pdf.txt0953-4075_43_9_095101.pdf.txtExtracted texttext/plain37684https://repositorio.ufba.br/bitstream/ri/13250/3/0953-4075_43_9_095101.pdf.txte351541b742da63342f2fc33bfcae309MD53ri/132502022-07-05 14:02:49.46oai:repositorio.ufba.br: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Repositório InstitucionalPUBhttp://192.188.11.11:8080/oai/requestopendoar:19322022-07-05T17:02:49Repositório Institucional da UFBA - Universidade Federal da Bahia (UFBA)false
dc.title.pt_BR.fl_str_mv The hyperfine structure of the lowest doublet states of the LiO2 isomers: a density-functional-theory assessment
dc.title.alternative.pt_BR.fl_str_mv Journal of Physics B: Atomic, Molecular and Optical Physics
title The hyperfine structure of the lowest doublet states of the LiO2 isomers: a density-functional-theory assessment
spellingShingle The hyperfine structure of the lowest doublet states of the LiO2 isomers: a density-functional-theory assessment
Oliveira, João P C
title_short The hyperfine structure of the lowest doublet states of the LiO2 isomers: a density-functional-theory assessment
title_full The hyperfine structure of the lowest doublet states of the LiO2 isomers: a density-functional-theory assessment
title_fullStr The hyperfine structure of the lowest doublet states of the LiO2 isomers: a density-functional-theory assessment
title_full_unstemmed The hyperfine structure of the lowest doublet states of the LiO2 isomers: a density-functional-theory assessment
title_sort The hyperfine structure of the lowest doublet states of the LiO2 isomers: a density-functional-theory assessment
author Oliveira, João P C
author_facet Oliveira, João P C
Rivelino, Roberto
author_role author
author2 Rivelino, Roberto
author2_role author
dc.contributor.author.fl_str_mv Oliveira, João P C
Rivelino, Roberto
Oliveira, João P C
Rivelino, Roberto
description Texto completo: acesso restrito. p. 1-8
publishDate 2010
dc.date.issued.fl_str_mv 2010
dc.date.accessioned.fl_str_mv 2013-10-15T15:27:12Z
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://www.repositorio.ufba.br/ri/handle/ri/13250
dc.identifier.issn.none.fl_str_mv 0953-4075
dc.identifier.number.pt_BR.fl_str_mv v. 43, n. 9
identifier_str_mv 0953-4075
v. 43, n. 9
url http://www.repositorio.ufba.br/ri/handle/ri/13250
dc.language.iso.fl_str_mv eng
language eng
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
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dc.source.pt_BR.fl_str_mv http://dx.doi.org/10.1088/0953-4075/43/9/095101
dc.source.none.fl_str_mv reponame:Repositório Institucional da UFBA
instname:Universidade Federal da Bahia (UFBA)
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