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Title

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

Authors
Paulovic, Jozef
Dyke, John M.
Hirao, Kimihiko
Published in Journal of Chemical Physics. 2005, vol. 122, no. 14, p. 144317
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 reactionsAssociative ionisationUraniumOxygenPotential energy surfacesReaction kinetics theoryMolecular electronic statesUranium compounds
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Research group Groupe Gagliardi
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PAULOVIC, Jozef et al. A theoretical study of the gas-phase chemiionization reaction between uranium and oxygen atoms. In: Journal of Chemical Physics, 2005, vol. 122, n° 14, p. 144317. https://archive-ouverte.unige.ch/unige:3310

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Deposited on : 2009-09-21

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