Communication: Paramagnetic NMR chemical shift in a spin state subject to zero-field splitting

• Published in: The Journal of chemical physics Vol. 138; no. 2; p. 021103
• Main Authors: Soncini, Alessandro, Van den Heuvel, Willem
• Format: Journal Article
• Language: English
• Published: United States 14.01.2013

We derive a general formula for the paramagnetic NMR nuclear shielding tensor of an open-shell molecule in a pure spin state, subject to a zero-field splitting (ZFS). Our findings are in contradiction with a previous proposal. We present a simple application of the newly derived formula to the case...