The electronic structure of 2(5H)-thiophenone investigated by vacuum ultraviolet synchrotron radiation and theoretical calculations

Detalhes bibliográficos
Autor(a) principal: Kumar, S.
Data de Publicação: 2023
Outros Autores: Duflot, D., Jones, N. C., Hoffmann, S. V., García, G., 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/10362/162223
Resumo: This work was also supported by Radiation Biology and Biophysics Doctoral Training Programme (RaBBiT, PD/00193/2012); D.D. thanks the support from the CaPPA Project (Chemical and Physical Properties of the Atmosphere) funded by the French National Research Agency (ANR) through the PIA (Programme d’Investissement d’Avenir) under Contract No. ANR-10-LABX-005; the Région Hauts de France and the Ministère de l’Enseignement Supérieur et de la Recherche (CPER ECRIN) and the European Fund for Regional Economic Development for their financial support. This work was performed using HPC resources from GENCI-TGCC (Grant No. 2022-A0110801859) and the Centre de Ressources Informatiques (CRI) of the Université de Lille. The authors wish to acknowledge the beam time at the ISA synchrotron, Aarhus University, Denmark. GG acknowledges the Spanish Ministerio de Ciencia e Innovación (Project No. PID2019-104727RB-C21) and the EURAMET’s Project 21GRD02 BIOSPHERE. 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).
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spelling The electronic structure of 2(5H)-thiophenone investigated by vacuum ultraviolet synchrotron radiation and theoretical calculationsAtomic and Molecular Physics, and OpticsThis work was also supported by Radiation Biology and Biophysics Doctoral Training Programme (RaBBiT, PD/00193/2012); D.D. thanks the support from the CaPPA Project (Chemical and Physical Properties of the Atmosphere) funded by the French National Research Agency (ANR) through the PIA (Programme d’Investissement d’Avenir) under Contract No. ANR-10-LABX-005; the Région Hauts de France and the Ministère de l’Enseignement Supérieur et de la Recherche (CPER ECRIN) and the European Fund for Regional Economic Development for their financial support. This work was performed using HPC resources from GENCI-TGCC (Grant No. 2022-A0110801859) and the Centre de Ressources Informatiques (CRI) of the Université de Lille. The authors wish to acknowledge the beam time at the ISA synchrotron, Aarhus University, Denmark. GG acknowledges the Spanish Ministerio de Ciencia e Innovación (Project No. PID2019-104727RB-C21) and the EURAMET’s Project 21GRD02 BIOSPHERE. 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(5H)-thiophenone, C4H4OS, has been investigated by high-resolution vacuum ultraviolet photoabsorption in the 3.76–10.69 eV energy range using synchrotron radiation, together with novel quantum chemical calculations performed at the equation of motion coupled cluster singles and doubles (EOM-CCSD) level of theory. The major electronic transitions have been assigned to valence and Rydberg character, with relevant C=O, C=C and C–C stretching vibrations across the entire absorption spectrum. Photolysis lifetimes in the Earth’s atmosphere (0–50 km altitude) have been estimated from the absolute photoabsorption cross-sections, indicating that solar photolysis can be expected to be a strong sink mechanism. Graphical abstract: [Figure not available: see fulltext.].CeFITec – Centro de Física e Investigação TecnológicaDF – Departamento de FísicaRUNKumar, S.Duflot, D.Jones, N. C.Hoffmann, S. V.García, G.Limão-Vieira, P.2024-01-12T23:32:58Z2023-11-272023-11-27T00:00:00Zinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article14application/pdfhttp://hdl.handle.net/10362/162223eng1434-6060PURE: 81079529https://doi.org/10.1140/epjd/s10053-023-00771-winfo: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:RCAAP2024-05-22T18:17:20Zoai:run.unl.pt:10362/162223Portal AgregadorONGhttps://www.rcaap.pt/oai/openairemluisa.alvim@gmail.comopendoar:71602024-05-22T18:17:20Repositório 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 The electronic structure of 2(5H)-thiophenone investigated by vacuum ultraviolet synchrotron radiation and theoretical calculations
title The electronic structure of 2(5H)-thiophenone investigated by vacuum ultraviolet synchrotron radiation and theoretical calculations
spellingShingle The electronic structure of 2(5H)-thiophenone investigated by vacuum ultraviolet synchrotron radiation and theoretical calculations
Kumar, S.
Atomic and Molecular Physics, and Optics
title_short The electronic structure of 2(5H)-thiophenone investigated by vacuum ultraviolet synchrotron radiation and theoretical calculations
title_full The electronic structure of 2(5H)-thiophenone investigated by vacuum ultraviolet synchrotron radiation and theoretical calculations
title_fullStr The electronic structure of 2(5H)-thiophenone investigated by vacuum ultraviolet synchrotron radiation and theoretical calculations
title_full_unstemmed The electronic structure of 2(5H)-thiophenone investigated by vacuum ultraviolet synchrotron radiation and theoretical calculations
title_sort The electronic structure of 2(5H)-thiophenone investigated by vacuum ultraviolet synchrotron radiation and theoretical calculations
author Kumar, S.
author_facet Kumar, S.
Duflot, D.
Jones, N. C.
Hoffmann, S. V.
García, G.
Limão-Vieira, P.
author_role author
author2 Duflot, D.
Jones, N. C.
Hoffmann, S. V.
García, G.
Limão-Vieira, P.
author2_role 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 Kumar, S.
Duflot, D.
Jones, N. C.
Hoffmann, S. V.
García, G.
Limão-Vieira, P.
dc.subject.por.fl_str_mv Atomic and Molecular Physics, and Optics
topic Atomic and Molecular Physics, and Optics
description This work was also supported by Radiation Biology and Biophysics Doctoral Training Programme (RaBBiT, PD/00193/2012); D.D. thanks the support from the CaPPA Project (Chemical and Physical Properties of the Atmosphere) funded by the French National Research Agency (ANR) through the PIA (Programme d’Investissement d’Avenir) under Contract No. ANR-10-LABX-005; the Région Hauts de France and the Ministère de l’Enseignement Supérieur et de la Recherche (CPER ECRIN) and the European Fund for Regional Economic Development for their financial support. This work was performed using HPC resources from GENCI-TGCC (Grant No. 2022-A0110801859) and the Centre de Ressources Informatiques (CRI) of the Université de Lille. The authors wish to acknowledge the beam time at the ISA synchrotron, Aarhus University, Denmark. GG acknowledges the Spanish Ministerio de Ciencia e Innovación (Project No. PID2019-104727RB-C21) and the EURAMET’s Project 21GRD02 BIOSPHERE. 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 2023-11-27
2023-11-27T00:00:00Z
2024-01-12T23:32:58Z
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/10362/162223
url http://hdl.handle.net/10362/162223
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv 1434-6060
PURE: 81079529
https://doi.org/10.1140/epjd/s10053-023-00771-w
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv 14
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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