Valence and lowest Rydberg electronic states of phenol investigated by synchrotron radiation and theoretical methods.
Identifieur interne : 001420 ( PubMed/Checkpoint ); précédent : 001419; suivant : 001421Valence and lowest Rydberg electronic states of phenol investigated by synchrotron radiation and theoretical methods.
Auteurs : P. Limão-Vieira [Portugal] ; D. Duflot [France] ; F. Ferreira Da Silva [Portugal] ; E. Lange [Portugal] ; N C Jones [Danemark] ; S V Hoffmann [Danemark] ; M A Miałek [Pologne] ; D B Jones [Australie] ; M J Brunger [Australie]Source :
- The Journal of chemical physics [ 1089-7690 ] ; 2016.
Abstract
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 3sσ/σ(∗)(OH)←3π(3a″) transition. The measured absolute photoabsorption cross sections have been used to calculate the photolysis lifetime of phenol in the earth's atmosphere (0-50 km).
DOI: 10.1063/1.4955334
PubMed: 27448882
Affiliations:
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Limão-Vieira</name><affiliation wicri:level="1"><nlm:affiliation>Laboratório de Colisões Atómicas e Moleculares, CEFITEC, Departamento de Física, Faculdade de Ciências e Tecnologia, Universidade NOVA de Lisboa, 2829-516 Caparica, Portugal.</nlm:affiliation><country xml:lang="fr">Portugal</country><wicri:regionArea>Laboratório de Colisões Atómicas e Moleculares, CEFITEC, Departamento de Física, Faculdade de Ciências e Tecnologia, Universidade NOVA de Lisboa, 2829-516 Caparica</wicri:regionArea><wicri:noRegion>2829-516 Caparica</wicri:noRegion></affiliation></author><author><name sortKey="Duflot, D" sort="Duflot, D" uniqKey="Duflot D" first="D" last="Duflot">D. Duflot</name><affiliation wicri:level="1"><nlm:affiliation>Univ. Lille, UMR 8523-Physique des Lasers Atomes et Molécules, F-59000 Lille, France.</nlm:affiliation><country xml:lang="fr">France</country><wicri:regionArea>Univ. Lille, UMR 8523-Physique des Lasers Atomes et Molécules, F-59000 Lille</wicri:regionArea><wicri:noRegion>59000 Lille</wicri:noRegion><wicri:noRegion>59000 Lille</wicri:noRegion></affiliation></author><author><name sortKey="Ferreira Da Silva, F" sort="Ferreira Da Silva, F" uniqKey="Ferreira Da Silva F" first="F" last="Ferreira Da Silva">F. Ferreira Da Silva</name><affiliation wicri:level="1"><nlm:affiliation>Laboratório de Colisões Atómicas e Moleculares, CEFITEC, Departamento de Física, Faculdade de Ciências e Tecnologia, Universidade NOVA de Lisboa, 2829-516 Caparica, Portugal.</nlm:affiliation><country xml:lang="fr">Portugal</country><wicri:regionArea>Laboratório de Colisões Atómicas e Moleculares, CEFITEC, Departamento de Física, Faculdade de Ciências e Tecnologia, Universidade NOVA de Lisboa, 2829-516 Caparica</wicri:regionArea><wicri:noRegion>2829-516 Caparica</wicri:noRegion></affiliation></author><author><name sortKey="Lange, E" sort="Lange, E" uniqKey="Lange E" first="E" last="Lange">E. Lange</name><affiliation wicri:level="1"><nlm:affiliation>Laboratório de Colisões Atómicas e Moleculares, CEFITEC, Departamento de Física, Faculdade de Ciências e Tecnologia, Universidade NOVA de Lisboa, 2829-516 Caparica, Portugal.</nlm:affiliation><country xml:lang="fr">Portugal</country><wicri:regionArea>Laboratório de Colisões Atómicas e Moleculares, CEFITEC, Departamento de Física, Faculdade de Ciências e Tecnologia, Universidade NOVA de Lisboa, 2829-516 Caparica</wicri:regionArea><wicri:noRegion>2829-516 Caparica</wicri:noRegion></affiliation></author><author><name sortKey="Jones, N C" sort="Jones, N C" uniqKey="Jones N" first="N C" last="Jones">N C Jones</name><affiliation wicri:level="1"><nlm:affiliation>ISA, Department of Physics and Astronomy, Aarhus University, Ny Munkegade 120, DK-8000 Aarhus C, Denmark.</nlm:affiliation><country xml:lang="fr">Danemark</country><wicri:regionArea>ISA, Department of Physics and Astronomy, Aarhus University, Ny Munkegade 120, DK-8000 Aarhus C</wicri:regionArea><wicri:noRegion>DK-8000 Aarhus C</wicri:noRegion></affiliation></author><author><name sortKey="Hoffmann, S V" sort="Hoffmann, S V" uniqKey="Hoffmann S" first="S V" last="Hoffmann">S V Hoffmann</name><affiliation wicri:level="1"><nlm:affiliation>ISA, Department of Physics and Astronomy, Aarhus University, Ny Munkegade 120, DK-8000 Aarhus C, Denmark.</nlm:affiliation><country xml:lang="fr">Danemark</country><wicri:regionArea>ISA, Department of Physics and Astronomy, Aarhus University, Ny Munkegade 120, DK-8000 Aarhus C</wicri:regionArea><wicri:noRegion>DK-8000 Aarhus C</wicri:noRegion></affiliation></author><author><name sortKey=" Mialek, M A" sort=" Mialek, M A" uniqKey=" Mialek M" first="M A" last=" Miałek">M A Miałek</name><affiliation wicri:level="1"><nlm:affiliation>Department of Control and Power Engineering, Faculty of Ocean Engineering and Ship Technology, Gdańsk University of Technology, Gabriela Narutowicza 11/12, 80-233 Gdańsk, Poland.</nlm:affiliation><country xml:lang="fr">Pologne</country><wicri:regionArea>Department of Control and Power Engineering, Faculty of Ocean Engineering and Ship Technology, Gdańsk University of Technology, Gabriela Narutowicza 11/12, 80-233 Gdańsk</wicri:regionArea><wicri:noRegion>80-233 Gdańsk</wicri:noRegion></affiliation></author><author><name sortKey="Jones, D B" sort="Jones, D B" uniqKey="Jones D" first="D B" last="Jones">D B Jones</name><affiliation wicri:level="1"><nlm:affiliation>School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide, SA 5001, Australia.</nlm:affiliation><country xml:lang="fr">Australie</country><wicri:regionArea>School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide, SA 5001</wicri:regionArea><wicri:noRegion>SA 5001</wicri:noRegion></affiliation></author><author><name sortKey="Brunger, M J" sort="Brunger, M J" uniqKey="Brunger M" first="M J" last="Brunger">M J Brunger</name><affiliation wicri:level="1"><nlm:affiliation>School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide, SA 5001, Australia.</nlm:affiliation><country xml:lang="fr">Australie</country><wicri:regionArea>School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide, SA 5001</wicri:regionArea><wicri:noRegion>SA 5001</wicri:noRegion></affiliation></author></analytic><series><title level="j">The Journal of chemical physics</title><idno type="eISSN">1089-7690</idno><imprint><date when="2016" type="published">2016</date></imprint></series></biblStruct></sourceDesc></fileDesc><profileDesc><textClass></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">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 3sσ/σ(∗)(OH)←3π(3a″) transition. The measured absolute photoabsorption cross sections have been used to calculate the photolysis lifetime of phenol in the earth's atmosphere (0-50 km).</div></front></TEI><pubmed><MedlineCitation Status="PubMed-not-MEDLINE" Owner="NLM"><PMID Version="1">27448882</PMID><DateCreated><Year>2016</Year><Month>07</Month><Day>25</Day></DateCreated><DateCompleted><Year>2017</Year><Month>01</Month><Day>25</Day></DateCompleted><DateRevised><Year>2017</Year><Month>01</Month><Day>25</Day></DateRevised><Article PubModel="Print"><Journal><ISSN IssnType="Electronic">1089-7690</ISSN><JournalIssue CitedMedium="Internet"><Volume>145</Volume><Issue>3</Issue><PubDate><Year>2016</Year><Month>Jul</Month><Day>21</Day></PubDate></JournalIssue><Title>The Journal of chemical physics</Title><ISOAbbreviation>J Chem Phys</ISOAbbreviation></Journal><ArticleTitle>Valence and lowest Rydberg electronic states of phenol investigated by synchrotron radiation and theoretical methods.</ArticleTitle><Pagination><MedlinePgn>034302</MedlinePgn></Pagination><ELocationID EIdType="doi" ValidYN="Y">10.1063/1.4955334</ELocationID><Abstract><AbstractText>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 3sσ/σ(∗)(OH)←3π(3a″) transition. The measured absolute photoabsorption cross sections have been used to calculate the photolysis lifetime of phenol in the earth's atmosphere (0-50 km).</AbstractText></Abstract><AuthorList CompleteYN="Y"><Author ValidYN="Y"><LastName>Limão-Vieira</LastName><ForeName>P</ForeName><Initials>P</Initials><AffiliationInfo><Affiliation>Laboratório de Colisões Atómicas e Moleculares, CEFITEC, Departamento de Física, Faculdade de Ciências e Tecnologia, Universidade NOVA de Lisboa, 2829-516 Caparica, Portugal.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Duflot</LastName><ForeName>D</ForeName><Initials>D</Initials><AffiliationInfo><Affiliation>Univ. Lille, UMR 8523-Physique des Lasers Atomes et Molécules, F-59000 Lille, France.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Ferreira da Silva</LastName><ForeName>F</ForeName><Initials>F</Initials><AffiliationInfo><Affiliation>Laboratório de Colisões Atómicas e Moleculares, CEFITEC, Departamento de Física, Faculdade de Ciências e Tecnologia, Universidade NOVA de Lisboa, 2829-516 Caparica, Portugal.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Lange</LastName><ForeName>E</ForeName><Initials>E</Initials><AffiliationInfo><Affiliation>Laboratório de Colisões Atómicas e Moleculares, CEFITEC, Departamento de Física, Faculdade de Ciências e Tecnologia, Universidade NOVA de Lisboa, 2829-516 Caparica, Portugal.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Jones</LastName><ForeName>N C</ForeName><Initials>NC</Initials><AffiliationInfo><Affiliation>ISA, Department of Physics and Astronomy, Aarhus University, Ny Munkegade 120, DK-8000 Aarhus C, Denmark.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Hoffmann</LastName><ForeName>S V</ForeName><Initials>SV</Initials><AffiliationInfo><Affiliation>ISA, Department of Physics and Astronomy, Aarhus University, Ny Munkegade 120, DK-8000 Aarhus C, Denmark.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Śmiałek</LastName><ForeName>M A</ForeName><Initials>MA</Initials><AffiliationInfo><Affiliation>Department of Control and Power Engineering, Faculty of Ocean Engineering and Ship Technology, Gdańsk University of Technology, Gabriela Narutowicza 11/12, 80-233 Gdańsk, Poland.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Jones</LastName><ForeName>D B</ForeName><Initials>DB</Initials><AffiliationInfo><Affiliation>School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide, SA 5001, Australia.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Brunger</LastName><ForeName>M J</ForeName><Initials>MJ</Initials><AffiliationInfo><Affiliation>School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide, SA 5001, Australia.</Affiliation></AffiliationInfo></Author></AuthorList><Language>eng</Language><PublicationTypeList><PublicationType UI="D016428">Journal Article</PublicationType></PublicationTypeList></Article><MedlineJournalInfo><Country>United States</Country><MedlineTA>J Chem Phys</MedlineTA><NlmUniqueID>0375360</NlmUniqueID><ISSNLinking>0021-9606</ISSNLinking></MedlineJournalInfo><CitationSubset>IM</CitationSubset></MedlineCitation><PubmedData><History><PubMedPubDate PubStatus="entrez"><Year>2016</Year><Month>7</Month><Day>25</Day><Hour>6</Hour><Minute>0</Minute></PubMedPubDate><PubMedPubDate PubStatus="pubmed"><Year>2016</Year><Month>7</Month><Day>28</Day><Hour>6</Hour><Minute>0</Minute></PubMedPubDate><PubMedPubDate PubStatus="medline"><Year>2016</Year><Month>7</Month><Day>28</Day><Hour>6</Hour><Minute>1</Minute></PubMedPubDate></History><PublicationStatus>ppublish</PublicationStatus><ArticleIdList><ArticleId IdType="pubmed">27448882</ArticleId><ArticleId IdType="doi">10.1063/1.4955334</ArticleId></ArticleIdList></PubmedData></pubmed><affiliations><list><country><li>Australie</li><li>Danemark</li><li>France</li><li>Pologne</li><li>Portugal</li></country></list><tree><country name="Portugal"><noRegion><name sortKey="Limao Vieira, P" sort="Limao Vieira, P" uniqKey="Limao Vieira P" first="P" last="Limão-Vieira">P. 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