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

P. Limao-Vieira, Denis Duflot, F. Ferreira da Silva, E. Lange, Nycola C. Jones, Soren Vronning Hoffmann, M. A. Smialek, Darryl B. Jones, Michael J. Brunger

Research output: Contribution to journalArticle

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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 3s sigma/sigma*(OH)
Original languageEnglish
Article number034302
JournalJournal of Chemical Physics
Volume145
Issue number3
DOIs
Publication statusPublished - 21 Jul 2016

Fingerprint

Electronic states
Phenol
Synchrotron radiation
phenols
synchrotron radiation
Vacuum
valence
vacuum
Excitation energy
ultraviolet spectra
photoabsorption
electronics
oscillator strengths
excitation
Equations of motion
Density functional theory
equations of motion
coverings
density functional theory
Molecules

Keywords

  • ABSORPTION CROSS-SECTIONS
  • GAUSSIAN-BASIS SETS
  • MONOSUBSTITUTED BENZENES
  • VUV PHOTOABSORPTION
  • AB-INITIO;
  • UV
  • SPECTROSCOPY
  • SPECTRA
  • PHOTODISSOCIATION
  • HYDROCARBONS

Cite this

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. / Valence and lowest Rydberg electronic states of phenol investigated by synchrotron radiation and theoretical methods. In: Journal of Chemical Physics. 2016 ; Vol. 145, No. 3.
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title = "Valence and lowest Rydberg electronic states of phenol investigated by synchrotron radiation and theoretical methods",
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 3s sigma/sigma*(OH)",
keywords = "ABSORPTION CROSS-SECTIONS, GAUSSIAN-BASIS SETS, MONOSUBSTITUTED BENZENES, VUV PHOTOABSORPTION, AB-INITIO;, UV, SPECTROSCOPY, SPECTRA, PHOTODISSOCIATION, HYDROCARBONS",
author = "P. Limao-Vieira and Denis Duflot and Silva, {F. Ferreira da} and E. Lange and Jones, {Nycola C.} and Hoffmann, {Soren Vronning} and Smialek, {M. A.} and Jones, {Darryl B.} and Brunger, {Michael J.}",
note = "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).",
year = "2016",
month = "7",
day = "21",
doi = "10.1063/1.4955334",
language = "English",
volume = "145",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "AMER INST PHYSICS",
number = "3",

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

In: Journal of Chemical Physics, Vol. 145, No. 3, 034302, 21.07.2016.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Valence and lowest Rydberg electronic states of phenol investigated by synchrotron radiation and theoretical methods

AU - Limao-Vieira, P.

AU - Duflot, Denis

AU - Silva, F. Ferreira da

AU - Lange, E.

AU - Jones, Nycola C.

AU - Hoffmann, Soren Vronning

AU - Smialek, M. A.

AU - Jones, Darryl B.

AU - Brunger, Michael J.

N1 - 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).

PY - 2016/7/21

Y1 - 2016/7/21

N2 - 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)

AB - 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)

KW - ABSORPTION CROSS-SECTIONS

KW - GAUSSIAN-BASIS SETS

KW - MONOSUBSTITUTED BENZENES

KW - VUV PHOTOABSORPTION

KW - AB-INITIO;

KW - UV

KW - SPECTROSCOPY

KW - SPECTRA

KW - PHOTODISSOCIATION

KW - HYDROCARBONS

U2 - 10.1063/1.4955334

DO - 10.1063/1.4955334

M3 - Article

VL - 145

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 3

M1 - 034302

ER -