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Title: Reaction rate constant for radiative association of CF{sup +}

Reaction rate constants and cross sections are computed for the radiative association of carbon cations (C{sup +}) and fluorine atoms (F) in their ground states. We consider reactions through the electronic transition 1{sup 1}Π → X{sup 1}Σ{sup +} and rovibrational transitions on the X{sup 1}Σ{sup +} and a{sup 3}Π potentials. Semiclassical and classical methods are used for the direct contribution and Breit–Wigner theory for the resonance contribution. Quantum mechanical perturbation theory is used for comparison. A modified formulation of the classical method applicable to permanent dipoles of unequally charged reactants is implemented. The total rate constant is fitted to the Arrhenius–Kooij formula in five temperature intervals with a relative difference of <3%. The fit parameters will be added to the online database KIDA. For a temperature of 10–250 K, the rate constant is about 10{sup −21} cm{sup 3} s{sup −1}, rising toward 10{sup −16} cm{sup 3} s{sup −1} for a temperature of 30 000 K.
Authors:
;  [1] ;  [2] ;  [3]
  1. Applied Physics, Division of Materials Science, Department of Engineering Science and Mathematics, Luleå University of Technology, 97187 Luleå (Sweden)
  2. Department of Chemistry, M. V. Lomonosov Moscow State University, Moscow, 119991 (Russian Federation)
  3. Department of Chemistry and Molecular Biology, University of Gothenburg, 41296 Gothenburg (Sweden)
Publication Date:
OSTI Identifier:
22493689
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 144; Journal Issue: 4; Other Information: (c) 2016 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; ATOMS; CARBON; CARBON IONS; CATIONS; COMPARATIVE EVALUATIONS; CROSS SECTIONS; DIPOLES; FLUORINE; GROUND STATES; PERTURBATION THEORY; POTENTIALS; QUANTUM MECHANICS; REACTION KINETICS; RESONANCE; SEMICLASSICAL APPROXIMATION; WIGNER THEORY