Valence and Rydberg excitations of 3-fluorotoluene in the 4.4–10.8 eV photoabsorption energy region

Detalhes bibliográficos
Autor(a) principal: Bandeira, E.
Data de Publicação: 2024
Outros Autores: Kumar, S., Lozano, A. I., Bettega, M. H. F., Hoffmann, S. V., Jones, N. C., Souza Barbosa, A., Limão-Vieira, P.
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
Texto Completo: http://hdl.handle.net/10362/172393
Resumo: Funding Information: EB, ASB and MHFB acknowledge support from the Brazilian agency Coordenação de Aperfeiçoamento de Pessoal de Nível Superior ( CAPES ) and the Brazilian agency Conselho Nacional de Desenvolvimento Científico e Tecnológico ( CNPq ). EB, ASB and MHFB also acknowledge Prof. Carlos de Carvalho for computational support at LFTC-DFis-UFPR and at LCPAD-UFPR. The authors wish to acknowledge the beam time at the ISA synchrotron, Aarhus University, Denmark. PLV also acknowledges his visiting professor position at Federal University of Paraná, Curitiba, Brazil. This contribution is also based upon work from the COST Action CA18212-Molecular Dynamics in the GAS phase (MD-GAS), supported by COST (European Cooperation in Science and Technology). Publisher Copyright: © 2023 The Authors
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spelling Valence and Rydberg excitations of 3-fluorotoluene in the 4.4–10.8 eV photoabsorption energy region3-fluorotolueneAb initio calculations, Photoabsorption, Synchrotron radiationCHF, Electronic excitationRydberg seriesVibrational excitationRadiationAtomic and Molecular Physics, and OpticsSpectroscopyFunding Information: EB, ASB and MHFB acknowledge support from the Brazilian agency Coordenação de Aperfeiçoamento de Pessoal de Nível Superior ( CAPES ) and the Brazilian agency Conselho Nacional de Desenvolvimento Científico e Tecnológico ( CNPq ). EB, ASB and MHFB also acknowledge Prof. Carlos de Carvalho for computational support at LFTC-DFis-UFPR and at LCPAD-UFPR. The authors wish to acknowledge the beam time at the ISA synchrotron, Aarhus University, Denmark. PLV also acknowledges his visiting professor position at Federal University of Paraná, Curitiba, Brazil. This contribution is also based upon work from the COST Action CA18212-Molecular Dynamics in the GAS phase (MD-GAS), supported by COST (European Cooperation in Science and Technology). Publisher Copyright: © 2023 The AuthorsThe absolute photoabsorption cross sections for 3-fluorotoluene in the 4.4–10.8 eV energy-range were obtained for the first-time using a synchrotron radiation light source. New theoretical calculations, providing vertical excitation energies and oscillator strengths, were performed at the time-dependent density functional theory and the equation-of-motion coupled cluster method restricted to single and double excitations to qualitatively support the experimental data. The electronic transitions discernible in the photoabsorption spectrum have been assigned to valence, mixed valence-Rydberg and Rydberg transitions. Additionally, a comprehensive assignment of the vibronic structure was performed with the main contribution of C–H in plane bending mode progressions dictating the spectroscopy of the lowest-lying absorption band. From the absolute photoabsorption cross sections, the photolysis lifetimes of 3-fluorotoluene in the Earth's atmosphere were also obtained.CeFITec – Centro de Física e Investigação TecnológicaDF – Departamento de FísicaRUNBandeira, E.Kumar, S.Lozano, A. I.Bettega, M. H. F.Hoffmann, S. V.Jones, N. C.Souza Barbosa, A.Limão-Vieira, P.2024-09-25T22:25:55Z2024-012024-01-01T00:00:00Zinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article9application/pdfhttp://hdl.handle.net/10362/172393eng0022-4073PURE: 99693884https://doi.org/10.1016/j.jqsrt.2023.108796info:eu-repo/semantics/openAccessreponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãoinstacron:RCAAP2024-10-21T01:37:23Zoai:run.unl.pt:10362/172393Portal AgregadorONGhttps://www.rcaap.pt/oai/openairemluisa.alvim@gmail.comopendoar:71602024-10-21T01:37:23Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãofalse
dc.title.none.fl_str_mv Valence and Rydberg excitations of 3-fluorotoluene in the 4.4–10.8 eV photoabsorption energy region
title Valence and Rydberg excitations of 3-fluorotoluene in the 4.4–10.8 eV photoabsorption energy region
spellingShingle Valence and Rydberg excitations of 3-fluorotoluene in the 4.4–10.8 eV photoabsorption energy region
Bandeira, E.
3-fluorotoluene
Ab initio calculations, Photoabsorption, Synchrotron radiation
CHF, Electronic excitation
Rydberg series
Vibrational excitation
Radiation
Atomic and Molecular Physics, and Optics
Spectroscopy
title_short Valence and Rydberg excitations of 3-fluorotoluene in the 4.4–10.8 eV photoabsorption energy region
title_full Valence and Rydberg excitations of 3-fluorotoluene in the 4.4–10.8 eV photoabsorption energy region
title_fullStr Valence and Rydberg excitations of 3-fluorotoluene in the 4.4–10.8 eV photoabsorption energy region
title_full_unstemmed Valence and Rydberg excitations of 3-fluorotoluene in the 4.4–10.8 eV photoabsorption energy region
title_sort Valence and Rydberg excitations of 3-fluorotoluene in the 4.4–10.8 eV photoabsorption energy region
author Bandeira, E.
author_facet Bandeira, E.
Kumar, S.
Lozano, A. I.
Bettega, M. H. F.
Hoffmann, S. V.
Jones, N. C.
Souza Barbosa, A.
Limão-Vieira, P.
author_role author
author2 Kumar, S.
Lozano, A. I.
Bettega, M. H. F.
Hoffmann, S. V.
Jones, N. C.
Souza Barbosa, A.
Limão-Vieira, P.
author2_role author
author
author
author
author
author
author
dc.contributor.none.fl_str_mv CeFITec – Centro de Física e Investigação Tecnológica
DF – Departamento de Física
RUN
dc.contributor.author.fl_str_mv Bandeira, E.
Kumar, S.
Lozano, A. I.
Bettega, M. H. F.
Hoffmann, S. V.
Jones, N. C.
Souza Barbosa, A.
Limão-Vieira, P.
dc.subject.por.fl_str_mv 3-fluorotoluene
Ab initio calculations, Photoabsorption, Synchrotron radiation
CHF, Electronic excitation
Rydberg series
Vibrational excitation
Radiation
Atomic and Molecular Physics, and Optics
Spectroscopy
topic 3-fluorotoluene
Ab initio calculations, Photoabsorption, Synchrotron radiation
CHF, Electronic excitation
Rydberg series
Vibrational excitation
Radiation
Atomic and Molecular Physics, and Optics
Spectroscopy
description Funding Information: EB, ASB and MHFB acknowledge support from the Brazilian agency Coordenação de Aperfeiçoamento de Pessoal de Nível Superior ( CAPES ) and the Brazilian agency Conselho Nacional de Desenvolvimento Científico e Tecnológico ( CNPq ). EB, ASB and MHFB also acknowledge Prof. Carlos de Carvalho for computational support at LFTC-DFis-UFPR and at LCPAD-UFPR. The authors wish to acknowledge the beam time at the ISA synchrotron, Aarhus University, Denmark. PLV also acknowledges his visiting professor position at Federal University of Paraná, Curitiba, Brazil. This contribution is also based upon work from the COST Action CA18212-Molecular Dynamics in the GAS phase (MD-GAS), supported by COST (European Cooperation in Science and Technology). Publisher Copyright: © 2023 The Authors
publishDate 2024
dc.date.none.fl_str_mv 2024-09-25T22:25:55Z
2024-01
2024-01-01T00:00:00Z
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://hdl.handle.net/10362/172393
url http://hdl.handle.net/10362/172393
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv 0022-4073
PURE: 99693884
https://doi.org/10.1016/j.jqsrt.2023.108796
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv 9
application/pdf
dc.source.none.fl_str_mv reponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
instacron:RCAAP
instname_str Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
instacron_str RCAAP
institution RCAAP
reponame_str Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
collection Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
repository.name.fl_str_mv Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
repository.mail.fl_str_mv mluisa.alvim@gmail.com
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