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Article Dans Une Revue Theoretica Chimica Acta Année : 2006

Actinide Chemistry in Solution, Quantum Chemical Methods and Models

Résumé

Theoretical modeling of actinide complexes requires access to structural parameters, information on electronic, vibration and rotation energy levels and thermodynamics properties. This article presents a critical review of theoretical studies of actinide chemistry in gas-phase and in solution and a comparison with experimental data in order to assess the applicability and accuracy by which various electronic structure theories can predict the required quantities. The quality of the basis set, the importance of electron correlation, the description of solute-solvent interactions is discussed in some detail.

Dates et versions

hal-00104999 , version 1 (09-10-2006)

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Valérie Vallet, Peter Macak, Ulf Wahlgren, Ingmar Grenthe. Actinide Chemistry in Solution, Quantum Chemical Methods and Models. Theoretica Chimica Acta, 2006, 115, pp.140-160. ⟨10.1007/s00214-005-0051-7⟩. ⟨hal-00104999⟩
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