107 citations · 455 across the 12 of their papers we have counts for
3 papers · 2 filters
Paramagnetic NMR chemical shift in a spin state subject to zero-field splitting
Alessandro Soncini, Willem Van den Heuvel
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…
NMR chemical shift as analytical derivative of the Helmholtz free energy
Willem Van den Heuvel, Alessandro Soncini
We present a theory for the temperature-dependent nuclear magnetic shielding tensor of molecules with arbitrary electronic structure. The theory is a generalization of Ramsey's the…
Theory of NMR chemical shift in an electronic state with arbitrary degeneracy
Willem Van den Heuvel, Alessandro Soncini
We present a theory of nuclear magnetic resonance (NMR) shielding tensors for electronic states with arbitrary degeneracy. The shieldings are here expressed in terms of generalized…