Strong Correlations in Actinide Redox Reactions
arXiv:1009.4343 · doi:10.1063/1.3549571
Abstract
Reduction-oxidation (redox) reactions of the redox couples An(VI)/An(V), An(V)/An(IV), and An(IV)/An(III), where An is an element in the family of early actinides (U, Np, and Pu), as well as Am(VI)/Am(V) and Am(V)/Am(III), are modeled by combining density functional theory with a generalized Anderson impurity model that accounts for the strong correlations between the 5f electrons. Diagonalization of the Anderson impurity model yields improved estimates for the redox potentials and the propensity of the actinide complexes to disproportionate.
17 pages, 10 figure, 3 tables. Corrections and clarifications; this version has been accepted for publication in The Journal of Chemical Physics