American Chemical Society, Journal of Physical Chemistry B (Soft Condensed Matter and Biophysical Chemistry), 43(110), p. 21403-21407, 2006
DOI: 10.1021/jp0648137
Full text: Unavailable
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.