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The 5f(3) manifold of the free-ion U3+ : Ab initio calculations

Ruiperez, Fernando; Roos, Björn LU ; Barandiaran, Zoila and Seijo, Luis (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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author
organization
publishing date
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
id
1f1c3140-79f6-449e-8efe-e279492eb3c3 (old id 676403)
date added to LUP
2007-12-14 13:11:14
date last changed
2017-08-20 04:28:11
@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},
  volume       = {434},
  year         = {2007},
}