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
Paulovič, Jozef
48e30b41-4fb8-48e1-b53f-4d0c070d4672
Gagliardi, Laura
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Dyke, John M.
ffa1efaf-0eb1-4f69-94ef-b276534b5a57
Hirao, Kimihiko
bf92bd7a-1456-4786-8fb7-fc7c97c2e33c
8 April 2005
Paulovič, Jozef
48e30b41-4fb8-48e1-b53f-4d0c070d4672
Gagliardi, Laura
7289d411-f5b8-4b27-ae02-4eac1ee375b3
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.
Journal of Chemical Physics, 122 (14).
(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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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: 15 Mar 2024 06:26
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Contributors
Author:
Jozef Paulovič
Author:
Laura Gagliardi
Author:
John M. Dyke
Author:
Kimihiko Hirao
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