There is substantial interest in understanding the reactions of water with complexes containing actinides to better understand their aqueous chemistry. The hydrolysis reactions of AnO2+ for An = Pa to Cf as well as for ThO2 and UO22+ were studied to examine the role of filling the f shell in the An(V) oxidation state. The potential energy surfaces show that the reaction proceeds initially via a Lewis acid-base interaction followed by a proton transfer step to form the MO(OH)2+ intermediate which may or may not be symmetric. These calculations were done at the CCSD(T) level with large basis sets. Density functional theory was used to study the reactions of H2O + MO(NO3)3- and the reactions of HNO2 with MO(NO3)3- and AnO2+.

Computational studies of hydrolysis reactions of cationic and anionic actinide complexes

253rd National Meeting (2017)

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