The 5f(3) manifold of the free-ion U3+ : Ab initio calculations
(2007) In Chemical Physics Letters 434(1-3). p.1-5- Abstract
- The energy levels of the 5f(3) manifold of the free-ion U3+ Up to 30 000 cm(-1) are calculated with two well stabilized ab initio methods based on the two-component Hamiltonians of Cowan-Griffin-Wood-Boring and Douglas-Kroll-Hess. Although the corresponding experimental data do not exist, estimates made out of experiments on the 50 manifold of U3+ in solids are usually referred to as the experimental energies of U3+ in gas phase. On the basis of a discussion on the available data of f-element ions in gas phase and in solids and a discussion on the expected precision of the present calculations, we suggest that the 50 energy levels of free U3+ are higher than the estimates and lower than the present ab initio calculations.
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https://lup.lub.lu.se/record/676403
- author
- Ruiperez, Fernando ; Roos, Björn LU ; Barandiaran, Zoila and Seijo, Luis
- organization
- publishing date
- 2007
- type
- Contribution to journal
- publication status
- published
- subject
- in
- Chemical Physics Letters
- volume
- 434
- issue
- 1-3
- pages
- 1 - 5
- publisher
- Elsevier
- external identifiers
-
- wos:000243820100001
- scopus:33846050890
- ISSN
- 0009-2614
- DOI
- 10.1016/j.cplett.2006.11.093
- 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
- 1f1c3140-79f6-449e-8efe-e279492eb3c3 (old id 676403)
- date added to LUP
- 2016-04-01 16:38:56
- date last changed
- 2023-01-05 01:10:39
@article{1f1c3140-79f6-449e-8efe-e279492eb3c3, abstract = {{The energy levels of the 5f(3) manifold of the free-ion U3+ Up to 30 000 cm(-1) are calculated with two well stabilized ab initio methods based on the two-component Hamiltonians of Cowan-Griffin-Wood-Boring and Douglas-Kroll-Hess. Although the corresponding experimental data do not exist, estimates made out of experiments on the 50 manifold of U3+ in solids are usually referred to as the experimental energies of U3+ in gas phase. On the basis of a discussion on the available data of f-element ions in gas phase and in solids and a discussion on the expected precision of the present calculations, we suggest that the 50 energy levels of free U3+ are higher than the estimates and lower than the present ab initio calculations.}}, author = {{Ruiperez, Fernando and Roos, Björn and Barandiaran, Zoila and Seijo, Luis}}, issn = {{0009-2614}}, language = {{eng}}, number = {{1-3}}, pages = {{1--5}}, publisher = {{Elsevier}}, series = {{Chemical Physics Letters}}, title = {{The 5f(3) manifold of the free-ion U3+ : Ab initio calculations}}, url = {{http://dx.doi.org/10.1016/j.cplett.2006.11.093}}, doi = {{10.1016/j.cplett.2006.11.093}}, volume = {{434}}, year = {{2007}}, }