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

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...

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Bibliographic Details
Published inThe Journal of chemical physics Vol. 138; no. 2; p. 021103
Main Authors Soncini, Alessandro, Van den Heuvel, Willem
Format Journal Article
LanguageEnglish
Published United States 14.01.2013
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Summary: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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ISSN:0021-9606
1089-7690
1089-7690
DOI:10.1063/1.4775809