Volume 124, 2003
From the journal:

Faraday Discussions

The ground state and electronic spectrum of CUO: a mystery

Björn O. Roos,*a   Per-Olof Widmarka  and  Laura Gagliardib  

* Corresponding authors

a Department of Theoretical Chemistry, Chemical Center, P.O.B. 124, S-221 00 Lund, Sweden
E-mail: Bjorn.Roos@teokem.lu.se

b Department of Physical Chemistry “F. Accascina”, Viale delle Scienze, 90128 Palermo, Italy

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 Φ2 with the closed shell Σ+0 state 0.5 eV higher in energy. This is in agreement with matrix isolation spectroscopy, which predicts Φ2 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 Σ+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.

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Article information

DOI
https://doi.org/10.1039/B211646B
Article type
Paper
Submitted
22 Nov 2002
Accepted
29 Nov 2002
First published
28 Apr 2003

Faraday Discuss., 2003,124, 57-62

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The ground state and electronic spectrum of CUO: a mystery

B. O. Roos, P. Widmark and L. Gagliardi, Faraday Discuss., 2003, 124, 57 DOI: 10.1039/B211646B

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