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

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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.

Details

Authors
  • Fernando Ruiperez
  • Björn Roos
  • Zoila Barandiaran
  • Luis Seijo
Organisations
Research areas and keywords

Subject classification (UKÄ) – MANDATORY

  • Theoretical Chemistry
Original languageEnglish
Pages (from-to)1-5
JournalChemical Physics Letters
Volume434
Issue number1-3
Publication statusPublished - 2007
Publication categoryResearch
Peer-reviewedYes

Bibliographic note

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)