Hydrolysis Reactions of the High Oxidation State Dimers Th2O4, Pa2O5, U2O6, and Np2O6. A Computational Study
Eddy M. Lontchi,
Monica Vasiliu,
David A. Dixon
Abstract:The
energetics of the hydrolysis reactions for high oxidation states
of the dimeric actinide species Th2
IVO4, Pa2
VO5, and U2
VIO6 were calculated at the CCSD(T) level and those
for triplet Np2
VIO6 at the B3LYP
level. Hydrolysis is initiated by the formation of a Lewis acid/base
adduct with H2O (physisorbed product), followed by a proton
transfer to form a dihydroxide molecule (chemisorbed product); this
process was repeated until the initial actinide oxide is fully hydrolyzed.
For Th2O4, hydrolysis (chemis… Show more
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