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

Detalhes bibliográficos
Autor(a) principal: Limao-Vieira, P.
Data de Publicação: 2016
Outros Autores: Duflot, Denis, Silva, F. Ferreira da, Lange, E., Jones, Nycola C., Hoffmann, Soren Vronning, Smialek, M. A., Jones, Darryl B., Brunger, Michael J.
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
Texto Completo: http://hdl.handle.net/10362/36345
Resumo: P.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).
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spelling Valence and lowest Rydberg electronic states of phenol investigated by synchrotron radiation and theoretical methodsABSORPTION CROSS-SECTIONSGAUSSIAN-BASIS SETSMONOSUBSTITUTED BENZENESVUV PHOTOABSORPTIONAB-INITIO;UVSPECTROSCOPYSPECTRAPHOTODISSOCIATIONHYDROCARBONSP.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).We 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)CeFITec – Centro de Física e Investigação TecnológicaDF – Departamento de FísicaRUNLimao-Vieira, P.Duflot, DenisSilva, F. Ferreira daLange, E.Jones, Nycola C.Hoffmann, Soren VronningSmialek, M. A.Jones, Darryl B.Brunger, Michael J.2018-05-09T22:17:38Z2016-07-212016-07-21T00:00:00Zinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleapplication/pdfhttp://hdl.handle.net/10362/36345eng0021-9606PURE: 3874623https://doi.org/10.1063/1.4955334info: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:RCAAP2024-03-11T04:19:42Zoai:run.unl.pt:10362/36345Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-20T03:30:26.552870Repositório 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 Valence and lowest Rydberg electronic states of phenol investigated by synchrotron radiation and theoretical methods
title Valence and lowest Rydberg electronic states of phenol investigated by synchrotron radiation and theoretical methods
spellingShingle Valence and lowest Rydberg electronic states of phenol investigated by synchrotron radiation and theoretical methods
Limao-Vieira, P.
ABSORPTION CROSS-SECTIONS
GAUSSIAN-BASIS SETS
MONOSUBSTITUTED BENZENES
VUV PHOTOABSORPTION
AB-INITIO;
UV
SPECTROSCOPY
SPECTRA
PHOTODISSOCIATION
HYDROCARBONS
title_short Valence and lowest Rydberg electronic states of phenol investigated by synchrotron radiation and theoretical methods
title_full Valence and lowest Rydberg electronic states of phenol investigated by synchrotron radiation and theoretical methods
title_fullStr Valence and lowest Rydberg electronic states of phenol investigated by synchrotron radiation and theoretical methods
title_full_unstemmed Valence and lowest Rydberg electronic states of phenol investigated by synchrotron radiation and theoretical methods
title_sort Valence and lowest Rydberg electronic states of phenol investigated by synchrotron radiation and theoretical methods
author Limao-Vieira, P.
author_facet Limao-Vieira, P.
Duflot, Denis
Silva, F. Ferreira da
Lange, E.
Jones, Nycola C.
Hoffmann, Soren Vronning
Smialek, M. A.
Jones, Darryl B.
Brunger, Michael J.
author_role author
author2 Duflot, Denis
Silva, F. Ferreira da
Lange, E.
Jones, Nycola C.
Hoffmann, Soren Vronning
Smialek, M. A.
Jones, Darryl B.
Brunger, Michael J.
author2_role author
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 Limao-Vieira, P.
Duflot, Denis
Silva, F. Ferreira da
Lange, E.
Jones, Nycola C.
Hoffmann, Soren Vronning
Smialek, M. A.
Jones, Darryl B.
Brunger, Michael J.
dc.subject.por.fl_str_mv ABSORPTION CROSS-SECTIONS
GAUSSIAN-BASIS SETS
MONOSUBSTITUTED BENZENES
VUV PHOTOABSORPTION
AB-INITIO;
UV
SPECTROSCOPY
SPECTRA
PHOTODISSOCIATION
HYDROCARBONS
topic ABSORPTION CROSS-SECTIONS
GAUSSIAN-BASIS SETS
MONOSUBSTITUTED BENZENES
VUV PHOTOABSORPTION
AB-INITIO;
UV
SPECTROSCOPY
SPECTRA
PHOTODISSOCIATION
HYDROCARBONS
description P.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).
publishDate 2016
dc.date.none.fl_str_mv 2016-07-21
2016-07-21T00:00:00Z
2018-05-09T22:17:38Z
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/10362/36345
url http://hdl.handle.net/10362/36345
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv 0021-9606
PURE: 3874623
https://doi.org/10.1063/1.4955334
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv 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
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