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

A theoretical study of the gas-phase chemi-ionization reaction between uranium and oxygen atoms
A theoretical study of the gas-phase chemi-ionization reaction between uranium and oxygen atoms
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.
relativistic quantum-chemistry, 2nd-order perturbation-theory, electronic-structure, associative ionization, laser photoionization, spectroscopy, uo, molecules, elements, states
0021-9606
Paulovič, Jozef
48e30b41-4fb8-48e1-b53f-4d0c070d4672
Gagliardi, Laura
b20d2c29-eb23-4b27-bef0-9ea53ea717dc
Dyke, John M.
ffa1efaf-0eb1-4f69-94ef-b276534b5a57
Hirao, Kimihiko
bf92bd7a-1456-4786-8fb7-fc7c97c2e33c
Paulovič, Jozef
48e30b41-4fb8-48e1-b53f-4d0c070d4672
Gagliardi, Laura
b20d2c29-eb23-4b27-bef0-9ea53ea717dc
Dyke, John M.
ffa1efaf-0eb1-4f69-94ef-b276534b5a57
Hirao, Kimihiko
bf92bd7a-1456-4786-8fb7-fc7c97c2e33c

Paulovič, Jozef, Gagliardi, Laura, Dyke, John M. and Hirao, Kimihiko (2005) A theoretical study of the gas-phase chemi-ionization reaction between uranium and oxygen atoms. The Journal of Chemical Physics, 122 (14). (doi:10.1063/1.1879832).

Record type: Article

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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Published date: 8 April 2005
Additional Information: 144317
Keywords: relativistic quantum-chemistry, 2nd-order perturbation-theory, electronic-structure, associative ionization, laser photoionization, spectroscopy, uo, molecules, elements, states
Organisations: Chemistry

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Local EPrints ID: 20881
URI: http://eprints.soton.ac.uk/id/eprint/20881
ISSN: 0021-9606
PURE UUID: 8e628bd9-22f3-4c76-9745-782564d1874f

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Date deposited: 02 Mar 2006
Last modified: 04 Nov 2019 19:18

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Contributors

Author: Jozef Paulovič
Author: Laura Gagliardi
Author: John M. Dyke
Author: Kimihiko Hirao

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