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The ground state and electronic spectrum of CUO: a mystery

Contributors

Roos, Björn O.; Widmark, Per-Olof; Gagliardi, Laura

Published in

Faraday discussions, vol. 124, p. 57-62

Publication date

2003

Abstract

Results are presented from a theoretical study of the lower electronic states of the CUO molecule. Multiconfigurational wave functions have been used with dynamic correlation added using second order perturbation theory. Extended basis sets have been used, which for uranium were contracted including scalar relativistic effects. Spin–orbit interaction has been included using the state-interaction approach. The results predict that the ground state of linear CUO is [phi]2 with the closed shell [sigma]+0 state 0.5 eV higher in energy. This is in agreement with matrix isolation spectroscopy, which predicts [phi]2 as the ground state when the matrix contains noble gas atoms heavier than Ne. In an Ne matrix, the experiments indicate, however, that CUO is in the [sigma]+0 state. The change of ground state due to the change of the matrix surrounding CUO cannot be explained by the results obtained in this work and remains a mystery.

UNIGE affiliation entities

UNIGE research groups

Citation (ISO format)

ROOS, Björn O., WIDMARK, Per-Olof, GAGLIARDI, Laura. The ground state and electronic spectrum of CUO: a mystery. In: Faraday discussions, 2003, vol. 124, p. 57–62. doi: 10.1039/b211646b

Main files (1)

Article (Published version)

Identifiers

Additional URL for this publication

http://www.rsc.org/ej/FD/2003/b211646b.pdf

Journal ISSN

1359-6640
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599downloads

Technical informations

Creation

06/10/2009 11:59:02

First validation

06/10/2009 11:59:02

Update

14/03/2023 15:16:07

Status update

14/03/2023 15:16:07

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