The ground state and electronic spectrum of CUO - a mystery.
(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)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/128827
- author
- Roos, Björn LU ; Widmark, Per-Olof LU and Gagliardi, L
- organization
- publishing date
- 2003
- 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
- 10.1039/b211646b
- language
- English
- LU publication?
- yes
- additional info
- The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039)
- id
- 15ed4c5b-a30a-4351-b400-a1d3cf444644 (old id 128827)
- date added to LUP
- 2016-04-01 11:54:03
- date last changed
- 2023-01-10 20:12:59
@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/10.1039/b211646b}},
doi = {{10.1039/b211646b}},
volume = {{124}},
year = {{2003}},
}