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Valence and lowest Rydberg electronic states of phenol investigated by synchrotron radiation and theoretical methods

2016-07-21Artigo científico Acesso aberto
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dc.contributor.authorLimao-Vieira, P.
dc.contributor.authorDuflot, Denis
dc.contributor.authorSilva, F. Ferreira da
dc.contributor.authorLange, E.
dc.contributor.authorJones, Nycola C.
dc.contributor.authorHoffmann, Soren Vronning
dc.contributor.authorSmialek, M. A.
dc.contributor.authorJones, Darryl B.
dc.contributor.authorBrunger, Michael J.
dc.contributor.institutionCeFITec – Centro de Física e Investigação Tecnológica
dc.contributor.institutionDF – Departamento de Física
dc.contributor.pblAIP - American Institute of Physics
dc.date.accessioned2018-05-09T22:17:38Z
dc.date.available2018-05-09T22:17:38Z
dc.date.issued2016-07-21
dc.descriptionP.L.V. and F.F.S. acknowledge the Portuguese National Funding Agency FCT-MCTES through Grant Nos. UID/FIS/00068/2013 and IF-FCT IF/00380/2014. E.L. acknowledges the Brazilian Agency Conselho Nacional de Desenvolvimento Cientifico e Tecnologico (CNPq) and the Science Without Borders Programme for opportunities to study abroad. D.D. acknowledges 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 and by the Regional Council "Nord-Pas de Calais" and the "European Funds for Regional Economic Development" (FEDER). M.A.S. would like to acknowledge the Visiting Research Fellow position at The Open University. This work was performed using HPC resources from GENCI-CINES (Grant No. 2015-088620). The Centre de Ressources Informatiques (CRI) of the Universite of Lille also provided computing time. The authors wish to acknowledge the beam time at the ISA synchrotron at Aarhus University, Denmark. We also acknowledge the financial support provided by the European Community's Seventh Framework Programme (No. FP7/2007-2013) CALIPSO under Grant Agreement No. 312284. M.J.B. acknowledges financial support provided through the Australian Research Council (ARC).
dc.description.abstractWe present the experimental high-resolution vacuum ultraviolet (VUV) photoabsorption spectra of phenol covering for the first time the full 4.3-10.8 eV energy-range, with absolute cross sections determined. Theoretical calculations on the vertical excitation energies and oscillator strengths were performed using time-dependent density functional theory and the equation-of-motion coupled cluster method restricted to single and double excitations level. These have been used in the assignment of valence and Rydberg transitions of the phenol molecule. The VUV spectrum reveals several new features not previously reported in the literature, with particular reference to the 6.401 eV transition, which is here assigned to the 3s sigma/sigma*(OH)en
dc.description.versionpublishersversion
dc.description.versionpublished
dc.format.extent1341825
dc.identifier.doi10.1063/1.4955334
dc.identifier.issn0021-9606
dc.identifier.otherPURE: 3874623
dc.identifier.otherPURE UUID: e2f32037-c797-491f-8fa5-6e001f1c3dbc
dc.identifier.otherBibtex: urn:f94cdf18c8467c0ecc354502bf9a8877
dc.identifier.otherScopus: 84978909306
dc.identifier.otherWOS: 000381384300021
dc.identifier.otherPubMed: 27448882
dc.identifier.otherORCID: /0000-0002-2182-2965/work/45233193
dc.identifier.otherORCID: /0000-0003-2696-1152/work/151412151
dc.identifier.urihttp://hdl.handle.net/10362/36345
dc.language.isoeng
dc.peerreviewedyes
dc.subjectABSORPTION CROSS-SECTIONS
dc.subjectGAUSSIAN-BASIS SETS
dc.subjectMONOSUBSTITUTED BENZENES
dc.subjectVUV PHOTOABSORPTION
dc.subjectAB-INITIO;
dc.subjectUV
dc.subjectSPECTROSCOPY
dc.subjectSPECTRA
dc.subjectPHOTODISSOCIATION
dc.subjectHYDROCARBONS
dc.titleValence and lowest Rydberg electronic states of phenol investigated by synchrotron radiation and theoretical methodsen
dc.typejournal article
degois.publication.issue3
degois.publication.titleJournal of Chemical Physics
degois.publication.volume145
dspace.entity.typePublication
rcaap.rightsopenAccess

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