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

Jozef Paulovič, Laura Gagliardi, John M. Dyke, Kimihiko Hirao

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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 U O+. Comparison with the available spectroscopic and thermodynamic values for these species is reported and a mechanism for the chemi-ionization reaction U+O→U O+ + 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.

Original languageEnglish (US)
Article number144317
JournalJournal of Chemical Physics
Volume122
Issue number14
DOIs
StatePublished - Jul 5 2005

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