The gas-phase chemiionization reaction between samarium and oxygen atoms: a theoretical study
The gas-phase chemiionization reaction between samarium and oxygen atoms: a theoretical study
The Sm+O chemiionization reaction has been investigated theoretically using a method that allows for correlation and relativistic effects. Potential energy curves have been calculated for several electronic states of SmO and SmO+. Comparison with available spectroscopic and thermodynamic values for these species is reported and a mechanism for the chemiionization reaction Sm+O is proposed. The importance of spin-orbit coupling in the excited states of SmO, in allowing this chemiionization reaction to take place, has been revealed by these calculations. This paper shows the metal-plus-oxidant chemiionization reaction.
2nd-order perturbation-theory, electronic-structure, photoelectron-spectroscopy, unstable molecules, reaction mixture, basis-sets, states, conducive, monoxides, elements
9998-10001
Paulovic, Josef
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Gagliardi, Laura
7289d411-f5b8-4b27-ae02-4eac1ee375b3
Dyke, John M.
46393b45-6694-46f3-af20-d7369d26199f
Hirao, Kimihiko
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1 June 2004
Paulovic, Josef
62bf7e32-84a4-40fc-a60e-b913d24d4a0b
Gagliardi, Laura
7289d411-f5b8-4b27-ae02-4eac1ee375b3
Dyke, John M.
46393b45-6694-46f3-af20-d7369d26199f
Hirao, Kimihiko
bf92bd7a-1456-4786-8fb7-fc7c97c2e33c
Paulovic, Josef, Gagliardi, Laura, Dyke, John M. and Hirao, Kimihiko
(2004)
The gas-phase chemiionization reaction between samarium and oxygen atoms: a theoretical study.
Journal of Chemical Physics, 120 (21), .
(doi:10.1063/1.1730034).
Abstract
The Sm+O chemiionization reaction has been investigated theoretically using a method that allows for correlation and relativistic effects. Potential energy curves have been calculated for several electronic states of SmO and SmO+. Comparison with available spectroscopic and thermodynamic values for these species is reported and a mechanism for the chemiionization reaction Sm+O is proposed. The importance of spin-orbit coupling in the excited states of SmO, in allowing this chemiionization reaction to take place, has been revealed by these calculations. This paper shows the metal-plus-oxidant chemiionization reaction.
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Published date: 1 June 2004
Keywords:
2nd-order perturbation-theory, electronic-structure, photoelectron-spectroscopy, unstable molecules, reaction mixture, basis-sets, states, conducive, monoxides, elements
Organisations:
Chemistry
Identifiers
Local EPrints ID: 20303
URI: http://eprints.soton.ac.uk/id/eprint/20303
ISSN: 0021-9606
PURE UUID: 052659bd-9153-4893-ba35-c535ab51258d
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Date deposited: 17 Feb 2006
Last modified: 16 Mar 2024 02:36
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Author:
Josef Paulovic
Author:
Laura Gagliardi
Author:
Kimihiko Hirao
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