Valence and Rydberg excitations of 4-fluorotoluene in the 4.3-10.8 eV photoabsorption energy region

Detalhes bibliográficos
Autor(a) principal: Dalagnol, LVS
Data de Publicação: 2024
Outros Autores: Kumar, S, Lozano, AI, Bettega, MHF, Jones, NC, Hoffmann, SV, Barbosa, AS, Limao-Vieira, P
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositórios Científicos de Acesso Aberto de Portugal (RCAAP)
Texto Completo: http://hdl.handle.net/10362/179488
Resumo: © 2024 The Authors. Published by Elsevier Ltd.
id RCAP_c2c3b3a08807e5e45cd1f20acc3fb5ed
oai_identifier_str oai:run.unl.pt:10362/179488
network_acronym_str RCAP
network_name_str Repositórios Científicos de Acesso Aberto de Portugal (RCAAP)
repository_id_str https://opendoar.ac.uk/repository/7160
spelling Valence and Rydberg excitations of 4-fluorotoluene in the 4.3-10.8 eV photoabsorption energy region4-FluorotolueneAb initio calculationsElectronic excitationPhotoabsorptionRydberg seriesSynchrotron radiationVibrational excitation© 2024 The Authors. Published by Elsevier Ltd.This work reports on the first measurements of the lowest-lying singlet states as studied by photon spectroscopy for para-fluorotoluene, 4-C7H7F. Here we present the high-resolution vacuum ultraviolet photoabsorption spectrum in the 4.3–10.8 eV energy-range, with assignments supported by 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). The electronic state spectroscopy of 4-C7H7F reveals the main character of the transitions to be valence, mixed valence-Rydberg and Rydberg, with the associated vibronic series. The absolute cross-section measurements were obtained and used to estimate the photolysis lifetime of 4-fluorotoluene from the sea level up to limit of the stratopause (50 km) in the Earth's atmosphere.CeFITec – Centro de Física e Investigação TecnológicaDF – Departamento de FísicaRUNDalagnol, LVSKumar, SLozano, AIBettega, MHFJones, NCHoffmann, SVBarbosa, ASLimao-Vieira, P2025-02-20T21:18:23Z2024-112024-11-01T00:00:00Zinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article12application/pdfhttp://hdl.handle.net/10362/179488eng0022-4073PURE: 104527431https://doi.org/10.1016/j.jqsrt.2024.109125info:eu-repo/semantics/openAccessreponame:Repositórios Científicos de Acesso Aberto de Portugal (RCAAP)instname:FCCN, serviços digitais da FCT – Fundação para a Ciência e a Tecnologiainstacron:RCAAP2025-02-24T01:51:49Zoai:run.unl.pt:10362/179488Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireinfo@rcaap.ptopendoar:https://opendoar.ac.uk/repository/71602025-05-28T20:40:21.247814Repositórios Científicos de Acesso Aberto de Portugal (RCAAP) - FCCN, serviços digitais da FCT – Fundação para a Ciência e a Tecnologiafalse
dc.title.none.fl_str_mv Valence and Rydberg excitations of 4-fluorotoluene in the 4.3-10.8 eV photoabsorption energy region
title Valence and Rydberg excitations of 4-fluorotoluene in the 4.3-10.8 eV photoabsorption energy region
spellingShingle Valence and Rydberg excitations of 4-fluorotoluene in the 4.3-10.8 eV photoabsorption energy region
Dalagnol, LVS
4-Fluorotoluene
Ab initio calculations
Electronic excitation
Photoabsorption
Rydberg series
Synchrotron radiation
Vibrational excitation
title_short Valence and Rydberg excitations of 4-fluorotoluene in the 4.3-10.8 eV photoabsorption energy region
title_full Valence and Rydberg excitations of 4-fluorotoluene in the 4.3-10.8 eV photoabsorption energy region
title_fullStr Valence and Rydberg excitations of 4-fluorotoluene in the 4.3-10.8 eV photoabsorption energy region
title_full_unstemmed Valence and Rydberg excitations of 4-fluorotoluene in the 4.3-10.8 eV photoabsorption energy region
title_sort Valence and Rydberg excitations of 4-fluorotoluene in the 4.3-10.8 eV photoabsorption energy region
author Dalagnol, LVS
author_facet Dalagnol, LVS
Kumar, S
Lozano, AI
Bettega, MHF
Jones, NC
Hoffmann, SV
Barbosa, AS
Limao-Vieira, P
author_role author
author2 Kumar, S
Lozano, AI
Bettega, MHF
Jones, NC
Hoffmann, SV
Barbosa, AS
Limao-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 Dalagnol, LVS
Kumar, S
Lozano, AI
Bettega, MHF
Jones, NC
Hoffmann, SV
Barbosa, AS
Limao-Vieira, P
dc.subject.por.fl_str_mv 4-Fluorotoluene
Ab initio calculations
Electronic excitation
Photoabsorption
Rydberg series
Synchrotron radiation
Vibrational excitation
topic 4-Fluorotoluene
Ab initio calculations
Electronic excitation
Photoabsorption
Rydberg series
Synchrotron radiation
Vibrational excitation
description © 2024 The Authors. Published by Elsevier Ltd.
publishDate 2024
dc.date.none.fl_str_mv 2024-11
2024-11-01T00:00:00Z
2025-02-20T21:18:23Z
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/10362/179488
url http://hdl.handle.net/10362/179488
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv 0022-4073
PURE: 104527431
https://doi.org/10.1016/j.jqsrt.2024.109125
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv 12
application/pdf
dc.source.none.fl_str_mv reponame:Repositórios Científicos de Acesso Aberto de Portugal (RCAAP)
instname:FCCN, serviços digitais da FCT – Fundação para a Ciência e a Tecnologia
instacron:RCAAP
instname_str FCCN, serviços digitais da FCT – Fundação para a Ciência e a Tecnologia
instacron_str RCAAP
institution RCAAP
reponame_str Repositórios Científicos de Acesso Aberto de Portugal (RCAAP)
collection Repositórios Científicos de Acesso Aberto de Portugal (RCAAP)
repository.name.fl_str_mv Repositórios Científicos de Acesso Aberto de Portugal (RCAAP) - FCCN, serviços digitais da FCT – Fundação para a Ciência e a Tecnologia
repository.mail.fl_str_mv info@rcaap.pt
_version_ 1833598786797043712

Registros relacionados