A theoretical characterization of covalency in rare earth complexes through their absorption electronic properties: f-f transitions
- Petit, Laurence Laboratoire de Reconnaissance Ionique, CEA-Grenoble, France - Laboratoire d'Électrochimie et de Chimie Analytique, École Nationale Supérieure de Chimie de Paris, France
- Borel, Alain Institut des Sciences et Ingénierie Chimiques, Ecole Polytechnique Fédérale de Lausanne, Switzerland
- Daul, Claude A. Department of Chemistry, University of Fribourg, Switzerland
- Maldivi, Pascale Laboratoire de Reconnaissance Ionique, CEA-Grenoble, France -
- Adamo, Carlo Laboratoire d'Électrochimie et de Chimie Analytique, École Nationale Supérieure de Chimie de Paris, France
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08.08.2006
Published in:
- Inorganic Chemistry. - 2006, vol. 45, no. 18, p. 7382 -7388
English
Experimental uncertainties concerning the coordination mode of trivalent plutonium in concentrated LiCl have led us to theoretically evaluate the f-f transitions of a series of rare earth aquo and chloro complexes. The calculation of Pr(III), U(III), Np(III), and Pu(III) systems' spectra was undertaken using the LFDFT (ligand field density functional theory) route that combines the backgrounds... Show more…
- Faculty
- Faculté des sciences
- Department
- Chimie
- Language
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- English
- Classification
- Chemistry
- License
- License undefined
- Identifiers
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- RERO DOC 8590
- DOI 10.1021/ic060149x
- Persistent URL
- https://folia.unifr.ch/unifr/documents/300623