Spectroscopy and thermodynamics of KO+
Spectroscopy and thermodynamics of KO+
High-level RCCSD(T) calculations are employed to generate potential energy curves for the (3)Sigma(-) and (3)Pi states of KO+. First, these curves are employed to obtain spectroscopic constants for the two cationic states. Second, the curves are employed together with our previous results on KO, to obtain accurate ionization energies for the KO+ - KO processes, for the states involved. We conclude that the first adiabatic ionization energy of KO is 6.98 +/- 0.05 eV, with D-0(KO+) = 1460 +/- 20 cm(-1).
microwave-spectrum, (2)sigma(+), potassium, kinetics, flames, sodium, state, (2)pi, cso, rbo
7024-7026
Lee, Edmond P. F.
f47c6d5d-2d1f-4f03-a3ff-03658812d80b
Wright, Timothy G.
20c2bf2d-6181-4571-9fdc-af171ad62cd5
11 September 2003
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.
(2003)
Spectroscopy and thermodynamics of KO+.
Journal of Physical Chemistry A, 107 (36), .
(doi:10.1021/jp034805f).
Abstract
High-level RCCSD(T) calculations are employed to generate potential energy curves for the (3)Sigma(-) and (3)Pi states of KO+. First, these curves are employed to obtain spectroscopic constants for the two cationic states. Second, the curves are employed together with our previous results on KO, to obtain accurate ionization energies for the KO+ - KO processes, for the states involved. We conclude that the first adiabatic ionization energy of KO is 6.98 +/- 0.05 eV, with D-0(KO+) = 1460 +/- 20 cm(-1).
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Published date: 11 September 2003
Keywords:
microwave-spectrum, (2)sigma(+), potassium, kinetics, flames, sodium, state, (2)pi, cso, rbo
Identifiers
Local EPrints ID: 20013
URI: http://eprints.soton.ac.uk/id/eprint/20013
ISSN: 1089-5639
PURE UUID: d279be2a-c3d3-4730-897a-de5d9bc03e06
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Date deposited: 23 Feb 2006
Last modified: 15 Mar 2024 06:21
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Contributors
Author:
Edmond P. F. Lee
Author:
Timothy G. Wright
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