Relativistic quantum chemical calculations show that the uranium molecule U 2 has a quadruple bond
Understanding the bonding, reactivity and electronic structure of actinides is lagging behind that of the rest of the periodic table. This can be partly explained by the challenges that one faces in experimental studies of such radioactive compounds and also by the need to properly account for relat...
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Published in | Nature chemistry Vol. 11; no. 1; p. 40 |
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Main Authors | , , |
Format | Journal Article |
Language | English |
Published |
England
01.01.2019
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Online Access | Get full text |
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Summary: | Understanding the bonding, reactivity and electronic structure of actinides is lagging behind that of the rest of the periodic table. This can be partly explained by the challenges that one faces in experimental studies of such radioactive compounds and also by the need to properly account for relativistic effects in theoretical studies. A further challenge is the very complicated electronic structures encountered in actinide chemistry, as vividly illustrated by the naked diuranium molecule U
. Here we report a computational study of this emblematic molecule using state-of-the-art relativistic quantum chemical methods. Notably, the variational inclusion of spin-orbit interactions leads not only to a different electronic ground state, but also to a lower bond multiplicity compared with those in previous studies. |
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ISSN: | 1755-4349 |
DOI: | 10.1038/s41557-018-0158-9 |