A very short uranium-uranium bond: The predicted metastahle U 22+

Laura Gagliardi; Pekka Pyykkö; Björn O. Roos

doi:10.1039/b505593h

A very short uranium-uranium bond: The predicted metastahle U ₂²⁺

Laura Gagliardi, Pekka Pyykkö, Björn O. Roos

Chemistry (Twin Cities)

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

70 Scopus citations

Abstract

Quantum chemical calculations, based on multiconfigurational wave functions and including relativistic effects, show that the U₂ ²⁺ system has a large number of low-lying electronic states with S of 0 to 2 and A ranging from zero to ten. These states share a very small bond length of about 2.30 Å, compared to 2.43 Å in neutral U ₂. The Coulomb explosion to 2 U⁺ lowers the energy by only 1.6 eV and is separated by a broad barrier.

Original language	English (US)
Pages (from-to)	2415-2417
Number of pages	3
Journal	Physical Chemistry Chemical Physics
Volume	7
Issue number	12
DOIs	https://doi.org/10.1039/b505593h
State	Published - Jun 21 2005

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abstract = "Quantum chemical calculations, based on multiconfigurational wave functions and including relativistic effects, show that the U2 2+ system has a large number of low-lying electronic states with S of 0 to 2 and A ranging from zero to ten. These states share a very small bond length of about 2.30 {\AA}, compared to 2.43 {\AA} in neutral U 2. The Coulomb explosion to 2 U+ lowers the energy by only 1.6 eV and is separated by a broad barrier.",

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A very short uranium-uranium bond: The predicted metastahle U ₂²⁺

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