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English

A theoretical study of the gas-phase chemiionization reaction between uranium and oxygen atoms

Published inThe Journal of chemical physics, vol. 122, no. 14, 144317
Publication date2005
Abstract

The U+O chemi-ionization reaction has been investigated by quantum chemical methods. Potential-energy curves have been calculated for several electronic states of UO and UO+. Comparison with the available spectroscopic and thermodynamic values for these species is reported and a mechanism for the chemi-ionization reaction U+O-->UO++e– is proposed. The U+O and Sm+O chemi-ionization reactions are the first two metal-plus-oxidant chemi-ionization reactions to be studied theoretically in this way.

Keywords
  • Atom-atom reactions
  • Associative ionisation
  • Uranium
  • Oxygen
  • Potential energy surfaces
  • Reaction kinetics theory
  • Molecular electronic states
  • Uranium compounds
Research group
Citation (ISO format)
PAULOVIC, Jozef et al. A theoretical study of the gas-phase chemiionization reaction between uranium and oxygen atoms. In: The Journal of chemical physics, 2005, vol. 122, n° 14, p. 144317. doi: 10.1063/1.1879832
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Article (Published version)
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Identifiers
ISSN of the journal0021-9606
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