2005 Annual Meeting of the Mineralogical Society of Japan
Session ID : K2-01
Conference information
First-principles EFG calculations and application to NMR
Details
We have calculated electric field gradients (EFG) of various crystals using FPLAPW method. Calculated Cq and asymmetry parameter of oxygen well reproduced experimental NMR data within 5 %, except for hydrogen containing systems. Therefore such calculations allow us to uniquely assign NMR peaks to certain sites with confidence.
