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Truflandier, L., Paris, M. & Boucher, F. (2007) Density functional theory investigation of 3d transition metal NMR shielding tensors in diamagnetic systems using the gauge-including projector augmented-wave method. Phys. Rev. B, 76 035102.
Added by: Laurent Cournède (2016-03-10 22:02:30) |
| Type de référence: Article DOI: 10.1103/PhysRevB.76.035102 Numéro d'identification (ISBN etc.): 1098-0121 Clé BibTeX: Truflandier2007 Voir tous les détails bibliographiques  |
Catégories: ST2E Mots-clés: 1st-principles calculation, ab-initio, chemical-shift anisotropy, electric-field-gradient, gaussian-basis sets, nuclear-magnetic-resonance, order regular approximation, perturbation-theory, ultrasoft pseudopotentials, v-51 mas Créateurs: Boucher, Paris, Truflandier Collection: Phys. Rev. B |
Consultations : 8/396
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We present a density functional theory based method for calculating NMR shielding tensors for 3d transition metal nuclei using periodic boundary conditions. Calculations employ the gauge-including projector augmented-wave pseudopotential method. The effects of ultrasoft pseudopotential and induced approximations on the second-order magnetic response are intensively examined. The reliability and the strength of the approach for (49)Ti and (51)V nuclei are shown by comparison with traditional quantum chemical methods using benchmarks of finite organometallic systems. Application to infinite systems is validated through comparison to experimental data for the (51)V nucleus in various vanadium oxide based compounds. The successful agreement obtained for isotropic chemical shifts contrasts with full estimation of the shielding tensor eigenvalues, revealing the limitation of pure exchange-correlation functionals compared to their exact-exchange corrected analogs.
Added by: Laurent Cournède |