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

Paulovic, Jozef; Gagliardi, Laura; Dyke, John M.; Hirao, Kimihiko

doi:10.1063/1.1879832

Scientific article

Open access

English

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

ContributorsPaulovic, Jozef; Gagliardi, Laura; Dyke, John M.; Hirao, Kimihiko

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

Affiliation

Faculté des sciences / Section de chimie et biochimie / Département de chimie physique

Research group

Groupe Gagliardi

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

Article (Published version)

Identifiers

PID : unige:3310
DOI : 10.1063/1.1879832

ISSN of the journal0021-9606

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

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