The electronic spectrum of the UO2 molecule

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

doi:10.1021/ja044940l

The electronic spectrum of the UO₂ molecule

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

Chemistry (Twin Cities)

Research output: Contribution to journal › Article › peer-review

97 Scopus citations

Abstract

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), ³Φ_2u, ground state. The lowest state of gerade symmetry, ³H_4g, 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 language	English (US)
Pages (from-to)	86-91
Number of pages	6
Journal	Journal of the American Chemical Society
Volume	127
Issue number	1
DOIs	https://doi.org/10.1021/ja044940l
State	Published - Jan 12 2005

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AB - 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.

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The electronic spectrum of the UO₂ molecule

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