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Truflandier, L., Paris, M., Payen, C. & Boucher, F. (2006) First-principles calculations within periodic boundary conditions of the NMR shielding tensor for a transition metal nucleus in a solid state system: The example of V-51 in AlVO4. J. Phys. Chem. B, 110 21403–21407.
Added by: Florent Boucher (2016-05-12 13:21:36) |
| Type de référence: Article DOI: 10.1021/jp0648137 Numéro d'identification (ISBN etc.): 1520-6106 Clé BibTeX: Truflandier2006 Voir tous les détails bibliographiques  |
Catégories: ST2E Créateurs: Boucher, Paris, Payen, Truflandier Collection: J. Phys. Chem. B |
Consultations : 1/437
Indice de consultation : 3% Indice de popularité : 0.75% |
| Résumé |
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We present the first density functional theory based calculations of NMR shielding parameters for a transition metal nucleus using periodic boundary conditions. These calculations employ the gauge-including projected augmented-wave pseudopotential approach. The quality of this method is discussed by comparing experimental and calculated chemical shift tensor eigenvalues for the quadrupolar V-51 nucleus in the diamagnetic solid-state compound AlVO4. Furthermore, the combination of shielding tensor with fast and accurate projector augmented-wave electric field gradient tensor calculations allows us to determine the relative orientation of these two tensors.
Added by: Florent Boucher |