title: An experimental and theoretical investigation into the excited electronic states of phenol.
abstract: 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.affiliation: School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide, SA 5001, Australia.
authors.forename: D B
authors.initials: DB
authors.lastname: Jones
authors.affiliation: School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide, SA 5001, Australia.
authors.forename: G B
authors.initials: GB
authors.lastname: da Silva
authors.affiliation: School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide, SA 5001, Australia.
authors.forename: R F C
authors.initials: RF
authors.lastname: Neves
authors.affiliation: School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide, SA 5001, Australia.
authors.forename: H V
authors.initials: HV
authors.lastname: Duque
authors.affiliation: School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide, SA 5001, Australia.
authors.forename: L
authors.initials: L
authors.lastname: Chiari
authors.affiliation: Instituto de Física "Gleb Wataghin," Universidade Estadual de Campinas, 13083-859 Campinas, São Paulo, Brazil.
authors.forename: E M
authors.initials: EM
authors.lastname: de Oliveira
authors.affiliation: Departamento de Física, UFJF, Juiz de Fora, MG, Brazil.
authors.forename: M C A
authors.initials: MC
authors.lastname: Lopes
authors.affiliation: Centro de Ciências Naturais e Humanas, Universidade Federal do ABC, 09210-580 Santo André, São Paulo, Brazil.
authors.forename: R F
authors.initials: RF
authors.lastname: da Costa
authors.affiliation: Instituto de Física, Universidade de São Paulo, CP 66318, 05315-970 São Paulo, Brazil.
authors.forename: M T do N
authors.initials: MT
authors.lastname: Varella
authors.affiliation: Departamento de Física, Universidade Federal do Paraná, CP 19044, 81531-990 Curitiba, Paraná, Brazil.
authors.forename: M H F
authors.initials: MH
authors.lastname: Bettega
authors.affiliation: Instituto de Física "Gleb Wataghin," Universidade Estadual de Campinas, 13083-859 Campinas, São Paulo, Brazil.
authors.forename: M A P
authors.initials: MA
authors.lastname: Lima
authors.affiliation: School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide, SA 5001, Australia.
authors.forename: M J
authors.initials: MJ
authors.lastname: Brunger
mesh_terms: D004583:Electrons; D008958:Models, Molecular; D008968:Molecular Conformation; D019800:Phenol / Q000737:chemistry*; D046590:Spectroscopy, Electron Energy-Loss
chemical_list: D019800:Phenol