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
139-144
Lee, Edmond P.F.
f47c6d5d-2d1f-4f03-a3ff-03658812d80b
Wright, Timothy G.
20c2bf2d-6181-4571-9fdc-af171ad62cd5
2 September 2002
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), .
(doi:10.1016/S0009-2614(02)01148-X).
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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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: 15 Mar 2024 06:19
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Author:
Edmond P.F. Lee
Author:
Timothy G. Wright
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