Hydrogen migration in formation of NH(A3Π) radicals via superexcited states in photodissociation of isoxazole molecules
Creators
- 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. Gas Phase beamline@Elettra, Basovizza Area Science Park, 34149 Trieste (Italy)
- 4. CNR-IOM, Laboratorio TASC, 34149 Trieste (Italy)
- 5. CNR-IMIP, Monterotondo, 00016 Roma (Italy)
Description
Formation of the excited NH(A3Π) free radicals in the photodissociation of isoxazole (C3H3NO) molecules has been studied over the 14-22 eV energy range using photon-induced fluorescence spectroscopy. The NH(A3Π) 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
Additional details
Identifiers
- DOI
- 10.1063/1.4891808;
Publishing Information
- Journal Title
- Journal of Chemical Physics
- Journal Volume
- 141
- Journal Issue
- 6
- Journal Page Range
- p. 064301-064301.7
- ISSN
- 0021-9606
- CODEN
- JCPSA6
INIS
- Country of Publication
- United States
- Country of Input or Organization
- International Atomic Energy Agency (IAEA)
- INIS RN
- 46125916
- Subject category
- S37: INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY;
- Descriptors DEI
- DENSITY FUNCTIONAL METHOD; DISSOCIATION; EV RANGE; FLUORESCENCE SPECTROSCOPY; HYDROGEN; MOLECULES; PHOTOLYSIS; PHOTONS; RADICALS
- Descriptors DEC
- BOSONS; CALCULATION METHODS; CHEMICAL REACTIONS; DECOMPOSITION; ELEMENTARY PARTICLES; ELEMENTS; EMISSION SPECTROSCOPY; ENERGY RANGE; MASSLESS PARTICLES; NONMETALS; PHOTOCHEMICAL REACTIONS; SPECTROSCOPY; VARIATIONAL METHODS
Optional Information
- Notes
- (c) 2014 AIP Publishing LLC