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Ground electronic states of RbO2+, CsO2+ and FrO2: The ionization energies of RbO2 and CsO2

Ground electronic states of RbO2+, CsO2+ and FrO2: The ionization energies of RbO2 and CsO2
Ground electronic states of RbO2+, CsO2+ and FrO2: The ionization energies of RbO2 and CsO2
Calculations are performed to establish the ground electronic states of RbO2+, CsO2+, and FrO2. In the case of the cations, both linear and C-2 nu orientations were considered; for FrO2, the two lowest electronic states, (2)A(2) and B-2(2), were considered in C-2 nu symmetry. In addition, calculations were also performed on the (X) over tilde (2)A(2) ground states of RbO2 and CsO2 to derive ionization energies. Binding energies and heats of formation are also derived. The bonding in FrO2 is found to be less ionic than that of RbO2 and CsO2.
matrix reactions, oxygen molecules, ab-initio, vibrational frequencies, alkali superoxides, spectra, atoms, products, surfaces, geometry
1089-5639
3257-3261
Lee, Edmond P. F.
c54ce72b-3148-46ac-83fd-2d83d23d485f
Wright, Timothy G.
20c2bf2d-6181-4571-9fdc-af171ad62cd5
Lee, Edmond P. F.
c54ce72b-3148-46ac-83fd-2d83d23d485f
Wright, Timothy G.
20c2bf2d-6181-4571-9fdc-af171ad62cd5

Lee, Edmond P. F. and Wright, Timothy G. (2005) Ground electronic states of RbO2+, CsO2+ and FrO2: The ionization energies of RbO2 and CsO2. Journal of Physical Chemistry A, 109 (14), 3257-3261. (doi:10.1021/jp0504569).

Record type: Article

Abstract

Calculations are performed to establish the ground electronic states of RbO2+, CsO2+, and FrO2. In the case of the cations, both linear and C-2 nu orientations were considered; for FrO2, the two lowest electronic states, (2)A(2) and B-2(2), were considered in C-2 nu symmetry. In addition, calculations were also performed on the (X) over tilde (2)A(2) ground states of RbO2 and CsO2 to derive ionization energies. Binding energies and heats of formation are also derived. The bonding in FrO2 is found to be less ionic than that of RbO2 and CsO2.

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Published date: 14 April 2005
Keywords: matrix reactions, oxygen molecules, ab-initio, vibrational frequencies, alkali superoxides, spectra, atoms, products, surfaces, geometry

Identifiers

Local EPrints ID: 20846
URI: http://eprints.soton.ac.uk/id/eprint/20846
ISSN: 1089-5639
PURE UUID: 34d776a7-81ce-4c28-97c1-36ea5ebdbba3

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Date deposited: 02 Mar 2006
Last modified: 15 Jul 2019 19:25

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Contributors

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

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