Strong Correlations in Actinide Redox Reactions

Details Strong Correlations in Actinide Redox Reactions Strong Correlations in Actinide Redox Reactions

2010-09-22

arxiv.org/abs/1009.4343v2

J. Chem. Phys. 134, 064510 (2011)

Physics

Condensed Matter

Strongly Correlated Electrons

17 pages, 10 figure, 3 tables. Corrections and clarifications; this version has been accepted for publication in The Journal o

Scientific paper

10.1063/1.3549571

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.

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