Structure and thermodynamics of KO3 and KO3+
Structure and thermodynamics of KO3 and KO3+
The KO3 and KO3+ species are both calculated to have C-2v diamond structures, with a trans planar geometry lying higher in energy. For the cation, the energy difference between these two structures is only similar to1 ~ mol(-1). We calculate binding energies of the two species and obtain values of 126 +/- 1 and 8 +/- 1 kcal mol(-1), for K+...03 and K+...O3, respectively. The adiabatic ionization energy is determined as 7.0 +/- 1 eV and DeltaH(f)(0 K) values of -17 +/- 2 and 149 +/- 2 kcal mol(-1) are obtained for KO3 and KO3+ respectively..
ozonide ion, ionization-energy, meteoric metals, argon matrix, chemistry, spectra, spectroscopy, layers, na, o3
119-123
Lee, Edmond P.F.
28f39876-705a-4fa5-b340-db5658ce1503
Wright, Timothy G.
20c2bf2d-6181-4571-9fdc-af171ad62cd5
14 February 2005
Lee, Edmond P.F.
28f39876-705a-4fa5-b340-db5658ce1503
Wright, Timothy G.
20c2bf2d-6181-4571-9fdc-af171ad62cd5
Lee, Edmond P.F. and Wright, Timothy G.
(2005)
Structure and thermodynamics of KO3 and KO3+.
Chemical Physics Letters, 403 (1-3), .
(doi:10.1016/j.cplett.2004.12.116).
Abstract
The KO3 and KO3+ species are both calculated to have C-2v diamond structures, with a trans planar geometry lying higher in energy. For the cation, the energy difference between these two structures is only similar to1 ~ mol(-1). We calculate binding energies of the two species and obtain values of 126 +/- 1 and 8 +/- 1 kcal mol(-1), for K+...03 and K+...O3, respectively. The adiabatic ionization energy is determined as 7.0 +/- 1 eV and DeltaH(f)(0 K) values of -17 +/- 2 and 149 +/- 2 kcal mol(-1) are obtained for KO3 and KO3+ respectively..
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Published date: 14 February 2005
Keywords:
ozonide ion, ionization-energy, meteoric metals, argon matrix, chemistry, spectra, spectroscopy, layers, na, o3
Identifiers
Local EPrints ID: 20847
URI: http://eprints.soton.ac.uk/id/eprint/20847
ISSN: 0009-2614
PURE UUID: 155351d7-2ef7-42e2-995d-de0a331bf70a
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Date deposited: 28 Feb 2006
Last modified: 15 Mar 2024 06:26
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Author:
Edmond P.F. Lee
Author:
Timothy G. Wright
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