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Paulovic J, Gagliardi L, Dyke JM, et al. A theoretical study of the gas-phase chemi-ionization reaction between uranium and oxygen atoms. J Chem Phys. 2005;122(14):144317doi: 10.1063/1.1879832.
Paulovic, J., Gagliardi, L., Dyke, J. M., & Hirao, K. (2005). A theoretical study of the gas-phase chemi-ionization reaction between uranium and oxygen atoms. The Journal of chemical physics, 122(14), 144317. https://doi.org/10.1063/1.1879832
Paulovic, Jozef, et al. "A theoretical study of the gas-phase chemi-ionization reaction between uranium and oxygen atoms." The Journal of chemical physics vol. 122,14 (2005): 144317. doi: https://doi.org/10.1063/1.1879832
Paulovic J, Gagliardi L, Dyke JM, Hirao K. A theoretical study of the gas-phase chemi-ionization reaction between uranium and oxygen atoms. J Chem Phys. 2005 Apr 08;122(14):144317. doi: 10.1063/1.1879832. PMID: 15847532.
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J Chem Phys. 2005 Apr 08;122(14):144317. doi: 10.1063/1.1879832.

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

The Journal of chemical physics

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

Affiliations

  1. Department of Applied Chemistry, School of Engineering, The University of Tokyo, Tokyo 113-8656, Japan.

PMID: 15847532 DOI: 10.1063/1.1879832

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.

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