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

Alessandro Soncini; Willem Van den Heuvel

doi:10.1063/1.4775809

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arXiv · 1212.3830

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

Alessandro Soncini·Willem Van den Heuvel

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Abstract

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 of a triplet ground state split by an easy-plane ZFS spin Hamiltonian. When $kT$ is much smaller than the ZFS gap, thus a single non-degenerate level is thermally populated, our approach correctly predicts a temperature-independent paramagnetic shift, while the previous theory leads to a Curie temperature dependence.

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Alessandro Soncini, Willem Van den Heuvel. 2012-12-16. Paramagnetic NMR chemical shift in a spin state subject to zero-field splitting. https://doi.org/10.1063/1.4775809

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