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Title: An experimental and theoretical investigation into the excited electronic states of phenol

We present experimental electron-energy loss spectra (EELS) that were measured at impact energies of 20 and 30 eV and at angles of 90° and 10°, respectively, with energy resolution ∼70 meV. EELS for 250 eV incident electron energy over a range of angles between 3° and 50° have also been measured at a moderate energy resolution (∼0.9 eV). The latter spectra were used to derive differential cross sections and generalised oscillator strengths (GOS) for the dipole-allowed electronic transitions, through normalization to data for elastic electron scattering from benzene. Theoretical calculations were performed using time-dependent density functional theory and single-excitation configuration interaction methods. These calculations were used to assign the experimentally measured spectra. Calculated optical oscillator strengths were also compared to those derived from the GOS data. This provides the first investigation of all singlet and triplet excited electronic states of phenol up to the first ionization potential.
Authors:
;  [1] ;  [1] ;  [2] ;  [1] ;  [2] ;  [2] ;  [1] ;  [2] ; ;  [3] ;  [4] ;  [5] ;  [6] ;  [7] ;
  1. School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide, SA 5001 (Australia)
  2. (Brazil)
  3. Instituto de Física “Gleb Wataghin,” Universidade Estadual de Campinas, 13083-859 Campinas, São Paulo (Brazil)
  4. Departamento de Física, UFJF, Juiz de Fora, MG (Brazil)
  5. Centro de Ciências Naturais e Humanas, Universidade Federal do ABC, 09210-580 Santo André, São Paulo (Brazil)
  6. Instituto de Física, Universidade de São Paulo, CP 66318, 05315-970 São Paulo (Brazil)
  7. Departamento de Física, Universidade Federal do Paraná, CP 19044, 81531-990 Curitiba, Paraná (Brazil)
Publication Date:
OSTI Identifier:
22419801
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 141; Journal Issue: 7; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; DENSITY FUNCTIONAL METHOD; DIFFERENTIAL CROSS SECTIONS; DIPOLES; ELECTRONS; ENERGY-LOSS SPECTROSCOPY; EV RANGE; EXCITATION; IONIZATION POTENTIAL; OSCILLATOR STRENGTHS; PHENOL; SPECTRA