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Electric field gradient calculations in paramagnetic compounds using the PAW approach. Application to 23 Na NMR in layered vanadium phosphates
Author(s) -
Cuny J.,
Yates J.R.,
Gautier R.,
Furet E.,
Le Fur E.,
Le Pollès L.
Publication year - 2010
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/mrc.2674
Subject(s) - chemistry , electric field gradient , pseudopotential , paramagnetism , diamagnetism , vanadium , nuclear magnetic resonance spectroscopy , density functional theory , computational chemistry , nuclear magnetic resonance , analytical chemistry (journal) , electric field , magnetic field , inorganic chemistry , condensed matter physics , stereochemistry , organic chemistry , physics , quantum mechanics
This article presents ab initio calculations of electric field gradient (EFG) parameters as a tool for the structural characterization of paramagnetic crystalline compounds. Previously reported 23 Na NMR parameters of vanadium + IV containing vanado‐phosphate compounds were computed within density functional theory using both cluster and fully periodic approaches. Quadrupolar parameter values measured by 23 Na NMR experiments were reproduced with a level of accuracy comparable to that achievable in diamagnetic compounds and allowed the assignment of observed 23 Na NMR signals. This work demonstrates the utility of the periodic planewave pseudopotential + PAW approach for the calculation of EFG parameters in paramagnetic compounds. Copyright © 2010 John Wiley & Sons, Ltd.