Could uranium(XII)hexoxide, UO6 (O-h) exist?

Citation
P. Pyykko et al., Could uranium(XII)hexoxide, UO6 (O-h) exist?, CHEM P LETT, 328(4-6), 2000, pp. 415-419
Citations number
16
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
CHEMICAL PHYSICS LETTERS
ISSN journal
00092614 → ACNP
Volume
328
Issue
4-6
Year of publication
2000
Pages
415 - 419
Database
ISI
SICI code
0009-2614(20001006)328:4-6<415:CUU(E>2.0.ZU;2-#
Abstract
The formally dodecavalent, octahedral (UO6)-O-XII is found to be a local en ergy minimum at Several theoretical levels, including quasirelativistic sin gle-reference (HF, B3LYP, MP2 and CCSD(T)) and multireference CI approaches . The fully relativistic, single-configuration Dirac-Fock (DF) approach giv es similar U-O bond lengths but has one imaginary frequency. In this hypoth etical compound the largest formal oxidation state of uranium would be incr eased from +VI to +XII. (C) 2000 Elsevier Science B.V.