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Title: Communication: Transient anion states of phenol…(H{sub 2}O){sub n} (n = 1, 2) complexes: Search for microsolvation signatures

We report on the shape resonance spectra of phenol-water clusters, as obtained from elastic electron scattering calculations. Our results, along with virtual orbital analysis, indicate that the well-known indirect mechanism for hydrogen elimination in the gas phase is significantly impacted on by microsolvation, due to the competition between vibronic couplings on the solute and solvent molecules. This fact suggests how relevant the solvation effects could be for the electron-driven damage of biomolecules and the biomass delignification [E. M. de Oliveira et al., Phys. Rev. A 86, 020701(R) (2012)]. We also discuss microsolvation signatures in the differential cross sections that could help to identify the solvated complexes and access the composition of gaseous admixtures of these species.
Authors:
;  [1] ;  [2] ; ; ;  [3] ;  [4]
  1. Instituto de Física “Gleb Wataghin”, Universidade Estadual de Campinas, 13083-859 Campinas, SP (Brazil)
  2. Tecnologia em Luteria, Universidade Federal do Paraná, 81520-260 Curitiba, PR (Brazil)
  3. Instituto de Física, Universidade de São Paulo, CP 66318, 05315-970 São Paulo, SP (Brazil)
  4. Departamento de Física, Universidade Federal do Paraná, CP 19044, 81531-990 Curitiba, PR (Brazil)
Publication Date:
OSTI Identifier:
22419975
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 141; Journal Issue: 5; 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; ANIONS; DIFFERENTIAL CROSS SECTIONS; ELECTRONS; HYDROGEN; MOLECULES; PHENOL; RESONANCE; SCATTERING; SOLUTES; SOLVATION; SOLVENTS; SPECTRA; TRANSIENTS