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Density Functional Theory Calculations of 95 Mo NMR Parameters in Solid‐State Compounds
Author(s) -
Cuny Jérôme,
Furet Eric,
Gautier Régis,
Le Pollès Laurent,
Pickard Chris J.,
d'Espinose de Lacaillerie JeanBaptiste
Publication year - 2009
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.200900586
Subject(s) - density functional theory , solid state nuclear magnetic resonance , computational chemistry , chemistry , solid state , nuclear magnetic resonance spectroscopy , chemical physics , materials science , nuclear magnetic resonance , physics , stereochemistry
The application of periodic density functional theory‐based methods to the calculation of 95 Mo electric field gradient (EFG) and chemical shift (CS) tensors in solid‐state molybdenum compounds is presented. Calculations of EFG tensors are performed using the projector augmented‐wave (PAW) method. Comparison of the results with those obtained using the augmented plane wave + local orbitals (APW+lo) method and with available experimental values shows the reliability of the approach for 95 Mo EFG tensor calculation. CS tensors are calculated using the recently developed gauge‐including projector augmented‐wave (GIPAW) method. This work is the first application of the GIPAW method to a 4d transition‐metal nucleus. The effects of ultra‐soft pseudo‐potential parameters, exchange‐correlation functionals and structural parameters are precisely examined. Comparison with experimental results allows the validation of this computational formalism.