期刊
CHEMICAL PHYSICS LETTERS
卷 328, 期 4-6, 页码 415-419出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/S0009-2614(00)00958-1
关键词
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The formally dodecavalent, octahedral U(XII)O(6) is found to be a local energy minimum at Several theoretical levels, including quasirelativistic single-reference (HF, B3LYP, MP2 and CCSD(T)) and multireference CI approaches. The fully relativistic, single-configuration Dirac-Fock (DF) approach gives similar U-O bond lengths but has one imaginary frequency. In this hypothetical compound the largest formal oxidation state of uranium would be increased from +VI to +XII. (C) 2000 Elsevier Science B.V.
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