title: Strong correlations in actinide redox reactions.
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.
authors.affiliation: Department of Physics, Brown University, Providence, Rhode Island 02912-1843, USA. witz@brown.edu
authors.forename: S E
authors.initials: SE
authors.lastname: Horowitz
authors.forename: J B
authors.initials: JB
authors.lastname: Marston
mesh_terms: D008671:Actinoid Series Elements / Q000737:chemistry*; D010084:Oxidation-Reduction; D011789:Quantum Theory
chemical_list: D008671:Actinoid Series Elements