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The ionization energy of KO2 ((X)over-tilde(2)A(2)) and dissociation energies of KO2 and KO2+

The ionization energy of KO2 ((X)over-tilde(2)A(2)) and dissociation energies of KO2 and KO2+
The ionization energy of KO2 ((X)over-tilde(2)A(2)) and dissociation energies of KO2 and KO2+
RCCSD(T) calculations, with an effective core potential for the inner electrons of potassium, and large polarized valence basis sets, have been used to calculate ionization energies of KO2. In addition, the binding energies of the ground electronic states of KO2, (X)over-tilde(2)A(2), and KO2+, X(3)Sigma(-), have been determined. Comparison with previous values is made, where possible, and an estimate made of the errors in our calculations. The binding energy of KO2+ is found to be very limited. It is concluded that the rôle of KO2+ in the upper atmosphere will be small.
ab-initio, upper-atmosphere, alkali, vaporization, spectroscopy, (2)sigma(+), chemistry, surfaces, products, layer
0009-2614
139-144
Lee, Edmond P.F.
f47c6d5d-2d1f-4f03-a3ff-03658812d80b
Wright, Timothy G.
20c2bf2d-6181-4571-9fdc-af171ad62cd5
Lee, Edmond P.F.
f47c6d5d-2d1f-4f03-a3ff-03658812d80b
Wright, Timothy G.
20c2bf2d-6181-4571-9fdc-af171ad62cd5

Lee, Edmond P.F. and Wright, Timothy G. (2002) The ionization energy of KO2 ((X)over-tilde(2)A(2)) and dissociation energies of KO2 and KO2+. Chemical Physics Letters, 363 (1-2), 139-144. (doi:10.1016/S0009-2614(02)01148-X).

Record type: Article

Abstract

RCCSD(T) calculations, with an effective core potential for the inner electrons of potassium, and large polarized valence basis sets, have been used to calculate ionization energies of KO2. In addition, the binding energies of the ground electronic states of KO2, (X)over-tilde(2)A(2), and KO2+, X(3)Sigma(-), have been determined. Comparison with previous values is made, where possible, and an estimate made of the errors in our calculations. The binding energy of KO2+ is found to be very limited. It is concluded that the rôle of KO2+ in the upper atmosphere will be small.

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More information

Published date: 2 September 2002
Keywords: ab-initio, upper-atmosphere, alkali, vaporization, spectroscopy, (2)sigma(+), chemistry, surfaces, products, layer

Identifiers

Local EPrints ID: 19797
URI: http://eprints.soton.ac.uk/id/eprint/19797
ISSN: 0009-2614
PURE UUID: 54180626-d61f-4407-8d60-6fbdd1102a24

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Date deposited: 21 Feb 2006
Last modified: 08 Jan 2022 15:48

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Contributors

Author: Edmond P.F. Lee
Author: Timothy G. Wright

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