Report
Strong Correlations in Actinide Redox Reactions
| العنوان: | Strong Correlations in Actinide Redox Reactions |
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| المؤلفون: | Horowitz, S. E., Marston, J. B. |
| المصدر: | J. Chem. Phys. 134, 064510 (2011) |
| سنة النشر: | 2010 |
| المجموعة: | Condensed Matter Physics (Other) |
| مصطلحات موضوعية: | Condensed Matter - Strongly Correlated Electrons, Physics - Atomic and Molecular Clusters, Physics - Chemical Physics |
| الوصف: | 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. Comment: 17 pages, 10 figure, 3 tables. Corrections and clarifications; this version has been accepted for publication in The Journal of Chemical Physics |
| نوع الوثيقة: | Working Paper |
| DOI: | 10.1063/1.3549571 |
| URL الوصول: | http://arxiv.org/abs/1009.4343 |
| رقم الانضمام: | edsarx.1009.4343 |
| قاعدة البيانات: | arXiv |
| DOI: | 10.1063/1.3549571 |
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