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Calculations on the unstable CO-(X-2II) anion

Calculations on the unstable CO-(X-2II) anion
Calculations on the unstable CO-(X-2II) anion
It is demonstrated that CO-(X(2)Pi) lies above CO(X(1)Sigma (+)) and hence is unstable with respect to autodetachment. This is in disagreement with an oft-cited experimental result, which concluded that CO has an electron affinity of +1.4 eV, but in agreement with electron scattering results. It might be concluded that the RCCSD(T) approach with aug-cc-pVQZ and aug-cc-pV5Z basis sets gives reliable electron affinities based upon comparison with identical calculations on N-2; however, analysis of the electronic wave function indicates that this may be fortuitous. On the other hand, CASSCF + multireference configuration interaction (MRCI) calculations on CO- seem to indicate a viable way forward, and spectroscopic constants are derived.
density-functional methods, electron-affinities, negative-ions, ab-initio, states, gaussian-2, scattering, hcl, o-2
0009-2614
479-487
Lee, Edmond P.F.
f47c6d5d-2d1f-4f03-a3ff-03658812d80b
Lozeille, Jérôme
7755daff-355b-4a72-ae23-d444151d8015
Soldan, Pavel
d6525c19-af85-4511-87f8-78560318c110
Wright, Timothy G.
20c2bf2d-6181-4571-9fdc-af171ad62cd5
Lee, Edmond P.F.
f47c6d5d-2d1f-4f03-a3ff-03658812d80b
Lozeille, Jérôme
7755daff-355b-4a72-ae23-d444151d8015
Soldan, Pavel
d6525c19-af85-4511-87f8-78560318c110
Wright, Timothy G.
20c2bf2d-6181-4571-9fdc-af171ad62cd5

Lee, Edmond P.F., Lozeille, Jérôme, Soldan, Pavel and Wright, Timothy G. (2001) Calculations on the unstable CO-(X-2II) anion. Chemical Physics Letters, 336 (5-6), 479-487. (doi:10.1016/S0009-2614(01)00129-4).

Record type: Article

Abstract

It is demonstrated that CO-(X(2)Pi) lies above CO(X(1)Sigma (+)) and hence is unstable with respect to autodetachment. This is in disagreement with an oft-cited experimental result, which concluded that CO has an electron affinity of +1.4 eV, but in agreement with electron scattering results. It might be concluded that the RCCSD(T) approach with aug-cc-pVQZ and aug-cc-pV5Z basis sets gives reliable electron affinities based upon comparison with identical calculations on N-2; however, analysis of the electronic wave function indicates that this may be fortuitous. On the other hand, CASSCF + multireference configuration interaction (MRCI) calculations on CO- seem to indicate a viable way forward, and spectroscopic constants are derived.

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More information

Published date: 23 March 2001
Keywords: density-functional methods, electron-affinities, negative-ions, ab-initio, states, gaussian-2, scattering, hcl, o-2

Identifiers

Local EPrints ID: 19541
URI: http://eprints.soton.ac.uk/id/eprint/19541
ISSN: 0009-2614
PURE UUID: 76ee39d4-e048-42bc-87bf-44bd84a3c889

Catalogue record

Date deposited: 15 Feb 2006
Last modified: 15 Jul 2019 19:27

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