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Title: Hydrogen migration in formation of NH(A{sup 3}Π) radicals via superexcited states in photodissociation of isoxazole molecules

Formation of the excited NH(A{sup 3}Π) free radicals in the photodissociation of isoxazole (C{sub 3}H{sub 3}NO) molecules has been studied over the 14-22 eV energy range using photon-induced fluorescence spectroscopy. The NH(A{sup 3}Π) is produced through excitation of the isoxazole molecules into higher-lying superexcited states. Observation of the NH radical, which is not a structural unit of the isoxazole molecule, corroborates the hydrogen atom (or proton) migration within the molecule prior to dissociation. The vertical excitation energies of the superexcited states were determined and the dissociation mechanisms of isoxazole are discussed. The density functional and ab initio quantum chemical calculations have been performed to study the mechanism of the NH formation.
Authors:
;  [1] ;  [2] ;  [3] ;  [4] ;  [5] ;  [4]
  1. Department of Physics of Electronic Phenomena, Gdańsk University of Technology, 80-233 Gdańsk (Poland)
  2. Department of Chemistry, University of Gdańsk, 80-952 Gdańsk (Poland)
  3. CNR-IOM, Laboratorio TASC, 34149 Trieste (Italy)
  4. (Italy)
  5. Gas Phase beamline@Elettra, Basovizza Area Science Park, 34149 Trieste (Italy)
Publication Date:
OSTI Identifier:
22420020
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 141; Journal Issue: 6; 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; DISSOCIATION; EV RANGE; FLUORESCENCE SPECTROSCOPY; HYDROGEN; MOLECULES; PHOTOLYSIS; PHOTONS; RADICALS