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The electronic spectra of trifluoroacetic acid and chlorodifluoroacetic acid in the 4.5 – 10.8 eV photon energy region

2025-01Artigo científico Acesso aberto
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dc.contributor.authorPuppi, P. S.
dc.contributor.authorBarbosa, A. Souza
dc.contributor.authorJones, N. C.
dc.contributor.authorHoffmann, S. V.
dc.contributor.authorAkther, U. S.
dc.contributor.authorMason, N. J.
dc.contributor.authorLimão-Vieira, P.
dc.contributor.institutionCeFITec – Centro de Física e Investigação Tecnológica
dc.contributor.institutionDF – Departamento de Física
dc.contributor.institutionFaculdade de Ciências e Tecnologia (FCT)
dc.contributor.pblPERGAMON-ELSEVIER SCIENCE LTD
dc.date.accessioned2025-06-05T21:20:16Z
dc.date.available2025-06-05T21:20:16Z
dc.date.issued2025-01
dc.descriptionPSP and ASB acknowledge support from the Brazilian agencies Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq) and Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES). PSP and ASB also acknowledge Prof. Carlos A. M. de Carvalho for computational support at LFTC-DFis-UFPR and at LCPAD-UFPR. This work was also supported by Radiation Biology and Biophysics Doctoral Training Programme (RaBBiT, PD/00193/2012). PLV also acknowledges his visiting professor position at Federal University of Paran\u00E1, Curitiba, Brazil and CAPES PrInt/UFPR. Publisher Copyright: © 2024 The Author(s)
dc.description.abstractSynchrotron radiation has been used to record for the first time absolute vacuum ultraviolet photoabsorption cross-sections of trifluoroacetic acid (TFA) and chlorodifluoroacetic acid (CDFA) in the 4.5–10.8 eV energy range. In order to further our knowledge of the major electronic transitions and thus help interpret the photoabsorption data, theoretical calculations using time-dependent density functional theory (TD-DFT) level have been performed. These calculations have provided important information on the nature of the excited electronic states which have been assigned to valence, mixed valence-Rydberg and Rydberg transitions. Due to the lack of any information about CDFA ionic states, we also provide Equation-of-Motion Coupled-Cluster Single and Doubles (EOM-CCSD) vertical ionisation energies. Photolysis lifetimes in the Earth's atmosphere for both chemical compounds have also been estimated from the absolute photoabsorption cross-section data.en
dc.description.versionpublishersversion
dc.description.versionpublished
dc.format.extent948133
dc.identifier.doi10.1016/j.jqsrt.2024.109257
dc.identifier.issn0022-4073
dc.identifier.otherPURE: 117947300
dc.identifier.otherPURE UUID: 55d18871-b645-4831-999b-52b4fea6807d
dc.identifier.otherScopus: 85208335181
dc.identifier.otherWOS: 001355236400001
dc.identifier.otherORCID: /0000-0003-2696-1152/work/185462127
dc.identifier.urihttp://hdl.handle.net/10362/183933
dc.identifier.urlhttps://www.scopus.com/pages/publications/85208335181
dc.language.isoeng
dc.peerreviewedyes
dc.relationFunding Information: info:eu-repo/grantAgreement/FCT/Concurso de avaliação no âmbito do Programa Plurianual de Financiamento de Unidades de I&D (2017%2F2018) - Financiamento Base/UIDB%2F00068%2F2020/PT
dc.relationinfo:eu-repo/grantAgreement/FCT/Concurso de avaliação no âmbito do Programa Plurianual de Financiamento de Unidades de I&D (2017%2F2018) - Financiamento Programático/UIDP%2F00068%2F2020/PT
dc.subjectChlorodifluoroacetic acid
dc.subjectCross-section
dc.subjectPhotoabsorption
dc.subjectRydberg states
dc.subjectTrifluoroacetic acid
dc.subjectRadiation
dc.subjectAtomic and Molecular Physics, and Optics
dc.subjectSpectroscopy
dc.titleThe electronic spectra of trifluoroacetic acid and chlorodifluoroacetic acid in the 4.5 – 10.8 eV photon energy regionen
dc.typejournal article
degois.publication.titleJournal of Quantitative Spectroscopy and Radiative Transfer
degois.publication.volume330
dspace.entity.typePublication
oaire.awardNumberUIDP/00068/2020
oaire.awardURIinfo:eu-repo/grantAgreement/FCT/Concurso de avaliação no âmbito do Programa Plurianual de Financiamento de Unidades de I&D (2017%2F2018) - Financiamento Programático/UIDP%2F00068%2F2020/PT
oaire.fundingStreamConcurso de avaliação no âmbito do Programa Plurianual de Financiamento de Unidades de I&D (2017/2018) - Financiamento Programático
project.funder.identifierhttp://doi.org/10.13039/501100001871
project.funder.nameFundação para a Ciência e a Tecnologia
rcaap.rightsopenAccess
relation.isProjectOfPublication2a861d16-1885-45a5-9726-535c5366f31e
relation.isProjectOfPublication.latestForDiscovery2a861d16-1885-45a5-9726-535c5366f31e

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