The electronic spectrum of the UO2 molecule

Laura Gagliardi, Michael C. Heaven, Jesper Wisborg Krog, Björn O. Roos

Research output: Contribution to journalArticlepeer-review

87 Scopus citations


The electronic spectrum of the UO2 molecule has been determined using multiconfigurational wave functions together with the inclusion spin-orbit coupling. The molecule has been found to have a (5fφ)(7s), 3Φ2u, ground state. The lowest state of gerade symmetry, 3H4g, corresponding to the electronic configuration (5f)2 was found 3330 cm-1 above the ground state. The computed energy levels and oscillator strengths were used for the assignment of the experimental spectrum in the energy range 17 000-19 000 and 27 000-32 000 cm-1.

Original languageEnglish (US)
Pages (from-to)86-91
Number of pages6
JournalJournal of the American Chemical Society
Issue number1
StatePublished - Jan 12 2005


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