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

6 Citations (Scopus)
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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

Keywords

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

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