Strong correlations in actinide redox reactions.
J Chem Phys
; 134(6): 064510, 2011 Feb 14.
Article
em En
| MEDLINE
| ID: mdl-21322708
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.
Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Assunto principal:
Elementos da Série Actinoide
Idioma:
En
Revista:
J Chem Phys
Ano de publicação:
2011
Tipo de documento:
Article