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Key spectroscopic features of pyrazine lowest-lying 1B1u and 1B2u states

2025-07Artigo científico Acesso aberto
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dc.contributor.authorDalagnol, L. V. S.
dc.contributor.authorBandeira, E.
dc.contributor.authorJones, N. C.
dc.contributor.authorHoffmann, S. V.
dc.contributor.authorBettega, M. H. F.
dc.contributor.authorLimão-Vieira, P.
dc.contributor.institutionDF – Departamento de Física
dc.contributor.institutionCeFITec – Centro de Física e Investigação Tecnológica
dc.contributor.pblElsevier
dc.date.accessioned2025-08-28T22:01:22Z
dc.date.available2025-08-28T22:01:22Z
dc.date.issued2025-07
dc.descriptionFunding Information: LVSD, EB and MHFB acknowledge the support from the Brazilian agencies Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES) and Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq). LVSD, EB and MHFB also acknowledge Prof. Carlos A. M. de Carvalho for computational support at LFTC-DFis-UFPR. The authors wish to acknowledge the beam time at the ISA synchrotron, Aarhus University, Denmark. The research leading to this result has been supported by the project CALIPSOplus under the Grant Agreement 730872 from the EU Framework Programme for Research and Innovation HORIZON 2020. PLV acknowledges the Portuguese National Funding Agency (FCT) through research grant CEFITEC (UID/00068) and his visiting professor position at Federal University of Paraná, Curitiba, Brazil.
dc.description.abstractWe report new spectral assignments from a high-resolution vacuum ultraviolet (VUV) photoabsorption spectrum of pyrazine (C4H4N2) lowest-lying valence excitations 1B1u1←X∼Ag1 and 1B2u1←X∼Ag1 in the photon energy range 3.7–6.2 eV (330–200 nm). The electronic state spectroscopy of C4H4N2 has been investigated together with quantum chemical calculations at the time-dependant density functional theory (TD-DFT) providing vertical excitation energies and oscillator strengths. The vibronic excitation in the 1B1u and 1B2u states is accompanied by fine structure assigned to C–H stretching, v1′ag, C–C stretching, v2′ag, C–H bending, v3′ag, ring breathing, v4′ag, and ring deformation v5′ag modes. Harmonic frequencies for pyrazine neutral electronic ground- and first excited-states have been obtained at the B3LYP/aug-cc-pVTZ level of theory. Absolute photoabsorption cross-section values are also reported from 3.7 up to 10.8 eV (310–113 nm) and compared with previous data in the literature.en
dc.description.versionpublishersversion
dc.description.versionpublished
dc.format.extent6
dc.format.extent1328793
dc.identifier.doi10.1016/j.cplett.2025.142075
dc.identifier.issn0009-2614
dc.identifier.otherPURE: 117148732
dc.identifier.otherPURE UUID: b539a624-dc98-4ea8-b024-4a02048d1dee
dc.identifier.otherWOS: 001483962300001
dc.identifier.otherScopus: 105002256539
dc.identifier.otherORCID: /0000-0003-2696-1152/work/190739276
dc.identifier.urihttp://hdl.handle.net/10362/187127
dc.identifier.urlhttps://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=nova_api&SrcAuth=WosAPI&KeyUT=WOS:001483962300001&DestLinkType=FullRecord&DestApp=WOS_CPL
dc.identifier.urlhttps://www.scopus.com/inward/citedby.url?scp=105002256539&partnerID=8YFLogxK
dc.language.isoeng
dc.peerreviewedyes
dc.relationinfo:eu-repo/grantAgreement/EC/H2020/730872/EU
dc.relationConvenient Access to Light Sources Open to Innovation, Science and to the World
dc.subjectCross-sections
dc.subjectPhotoabsorption
dc.subjectPyrazine
dc.subjectSpectroscopy
dc.subjectTheoretical calculations
dc.subjectPhysical and Theoretical Chemistry
dc.subjectGeneral Physics and Astronomy
dc.titleKey spectroscopic features of pyrazine lowest-lying 1B1u and 1B2u statesen
dc.typejournal article
degois.publication.firstPage1
degois.publication.lastPage6
degois.publication.titleChemical Physics Letters
degois.publication.volume870
dspace.entity.typePublication
oaire.awardNumber730872
oaire.awardTitleConvenient Access to Light Sources Open to Innovation, Science and to the World
oaire.awardURIinfo:eu-repo/grantAgreement/EC/H2020/730872/EU
oaire.fundingStreamH2020
project.funder.identifierhttp://doi.org/10.13039/501100008530
project.funder.nameEuropean Commission
rcaap.rightsopenAccess
relation.isProjectOfPublication7c43676e-f87e-4d6f-ba92-a83b48e17c6f
relation.isProjectOfPublication.latestForDiscovery7c43676e-f87e-4d6f-ba92-a83b48e17c6f

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