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The ground state and electronic spectrum of CUO - a mystery.

Roos, Björn LU ; Widmark, Per-Olof LU and Gagliardi, L (2003) In Faraday Discussions 124. p.57-62
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 2 with the closed shell +0 state 0.5 eV higher in energy. This is in agreement with matrix isolation spectroscopy, which predicts 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... (More)
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 2 with the closed shell +0 state 0.5 eV higher in energy. This is in agreement with matrix isolation spectroscopy, which predicts 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 +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. (Less)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Faraday Discussions
volume
124
pages
57 - 62
publisher
Royal Society of Chemistry
external identifiers
  • wos:000184684800005
  • scopus:1642364219
ISSN
1364-5498
DOI
language
English
LU publication?
yes
id
15ed4c5b-a30a-4351-b400-a1d3cf444644 (old id 128827)
date added to LUP
2007-07-17 13:29:28
date last changed
2018-06-17 03:50:50
@article{15ed4c5b-a30a-4351-b400-a1d3cf444644,
  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 2 with the closed shell +0 state 0.5 eV higher in energy. This is in agreement with matrix isolation spectroscopy, which predicts 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 +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.},
  author       = {Roos, Björn and Widmark, Per-Olof and Gagliardi, L},
  issn         = {1364-5498},
  language     = {eng},
  pages        = {57--62},
  publisher    = {Royal Society of Chemistry},
  series       = {Faraday Discussions},
  title        = {The ground state and electronic spectrum of CUO - a mystery.},
  url          = {http://dx.doi.org/},
  volume       = {124},
  year         = {2003},
}