Valence and Rydberg excitations of 2-fluorotoluene in the 4.4–10.8 eV photoabsorption energy region

Detalhes bibliográficos
Autor(a) principal: Randi, P. A. S.
Data de Publicação: 2023
Outros Autores: Kumar, S., Lozano, A. I., Bettega, M. H. F., Hoffmann, S. V., Jones, N. C., Barbosa, A. Souza, 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/10362/153139
Resumo: Funding Information: PASR acknowledges support from the Brazilian agency Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES). ASB and MHFB acknowledge support from the Brazilian agency Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq). PASR, 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 Author(s)
id RCAP_5e1f72fa34704c37efcbaf6afae099f1
oai_identifier_str oai:run.unl.pt:10362/153139
network_acronym_str RCAP
network_name_str Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
repository_id_str 7160
spelling Valence and Rydberg excitations of 2-fluorotoluene in the 4.4–10.8 eV photoabsorption energy region2-fluorotolueneAb initio calculationsCHFelectronic excitationPhotoabsorptionRydberg seriesSynchrotron radiationVibrational excitationRadiationAtomic and Molecular Physics, and OpticsSpectroscopyFunding Information: PASR acknowledges support from the Brazilian agency Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES). ASB and MHFB acknowledge support from the Brazilian agency Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq). PASR, 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 Author(s)The electronic state spectroscopy of 2-fluorotoluene in the gas phase has been investigated for the first time using high-resolution vacuum ultraviolet photoabsorption experiments in the 4.4–10.8 eV energy-range, with absolute cross-section measurements obtained. Additionally, we also present a novel set of ab initio calculations (vertical excitation energies and oscillator strengths) at two different levels of theory, equation-of-motion coupled-cluster singles and doubles (EOM-CCSD) and time-dependent density functional theory (TD-DFT). These are used in the assignment of valence, mix valence-Rydberg and Rydberg transitions, with the associated vibronic series analysed. The measured absolute photoabsorption cross-sections have been used to calculate the photolysis lifetime of 2-fluorotoluene in the Earth's atmosphere.DF – Departamento de FísicaCeFITec – Centro de Física e Investigação TecnológicaRUNRandi, P. A. S.Kumar, S.Lozano, A. I.Bettega, M. H. F.Hoffmann, S. V.Jones, N. C.Barbosa, A. SouzaLimão-Vieira, P.2023-05-24T22:52:07Z2023-072023-07-01T00:00:00Zinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article10application/pdfhttp://hdl.handle.net/10362/153139eng0022-4073PURE: 61381829https://doi.org/10.1016/j.jqsrt.2023.108597info: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:RCAAP2024-05-22T18:11:40Zoai:run.unl.pt:10362/153139Portal AgregadorONGhttps://www.rcaap.pt/oai/openairemluisa.alvim@gmail.comopendoar:71602024-05-22T18:11:40Repositório 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 2-fluorotoluene in the 4.4–10.8 eV photoabsorption energy region
title Valence and Rydberg excitations of 2-fluorotoluene in the 4.4–10.8 eV photoabsorption energy region
spellingShingle Valence and Rydberg excitations of 2-fluorotoluene in the 4.4–10.8 eV photoabsorption energy region
Randi, P. A. S.
2-fluorotoluene
Ab initio calculations
CHF
electronic excitation
Photoabsorption
Rydberg series
Synchrotron radiation
Vibrational excitation
Radiation
Atomic and Molecular Physics, and Optics
Spectroscopy
title_short Valence and Rydberg excitations of 2-fluorotoluene in the 4.4–10.8 eV photoabsorption energy region
title_full Valence and Rydberg excitations of 2-fluorotoluene in the 4.4–10.8 eV photoabsorption energy region
title_fullStr Valence and Rydberg excitations of 2-fluorotoluene in the 4.4–10.8 eV photoabsorption energy region
title_full_unstemmed Valence and Rydberg excitations of 2-fluorotoluene in the 4.4–10.8 eV photoabsorption energy region
title_sort Valence and Rydberg excitations of 2-fluorotoluene in the 4.4–10.8 eV photoabsorption energy region
author Randi, P. A. S.
author_facet Randi, P. A. S.
Kumar, S.
Lozano, A. I.
Bettega, M. H. F.
Hoffmann, S. V.
Jones, N. C.
Barbosa, A. Souza
Limão-Vieira, P.
author_role author
author2 Kumar, S.
Lozano, A. I.
Bettega, M. H. F.
Hoffmann, S. V.
Jones, N. C.
Barbosa, A. Souza
Limão-Vieira, P.
author2_role author
author
author
author
author
author
author
dc.contributor.none.fl_str_mv DF – Departamento de Física
CeFITec – Centro de Física e Investigação Tecnológica
RUN
dc.contributor.author.fl_str_mv Randi, P. A. S.
Kumar, S.
Lozano, A. I.
Bettega, M. H. F.
Hoffmann, S. V.
Jones, N. C.
Barbosa, A. Souza
Limão-Vieira, P.
dc.subject.por.fl_str_mv 2-fluorotoluene
Ab initio calculations
CHF
electronic excitation
Photoabsorption
Rydberg series
Synchrotron radiation
Vibrational excitation
Radiation
Atomic and Molecular Physics, and Optics
Spectroscopy
topic 2-fluorotoluene
Ab initio calculations
CHF
electronic excitation
Photoabsorption
Rydberg series
Synchrotron radiation
Vibrational excitation
Radiation
Atomic and Molecular Physics, and Optics
Spectroscopy
description Funding Information: PASR acknowledges support from the Brazilian agency Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES). ASB and MHFB acknowledge support from the Brazilian agency Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq). PASR, 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 Author(s)
publishDate 2023
dc.date.none.fl_str_mv 2023-05-24T22:52:07Z
2023-07
2023-07-01T00:00:00Z
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/10362/153139
url http://hdl.handle.net/10362/153139
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv 0022-4073
PURE: 61381829
https://doi.org/10.1016/j.jqsrt.2023.108597
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv 10
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
_version_ 1817545934725185536

Registros relacionados