Calculation of NMR Shielding in Paramagnetic Molecules: Roadmap and Magnetic Couplings
Abstract
We present a simple derivation of the nuclear shielding in paramagnetic molecules, extendable to strong spin-orbit coupling cases of relevance to lanthanides and actinides, as well as encompassing contributions from excited multiplets. While our general formulation does not need electron paramagnetic resonance parameters, using them a simple and practical expression is obtained for the special case of the zero-field-split ground-state manifold, including magnetic (Zeeman and hyperfine) couplings between the sublevels. The latter method is implemented computationally and applied in the context of first-principles calculations on example Ni(II) and Co(II) complexes.
Keywords
Cite
@article{arxiv.1503.06039,
title = {Calculation of NMR Shielding in Paramagnetic Molecules: Roadmap and Magnetic Couplings},
author = {Juha Vaara and Syed Awais Rouf and Jiří Mareš},
journal= {arXiv preprint arXiv:1503.06039},
year = {2019}
}
Comments
This paper has been withdrawn by the author as it is incorrect. No further revisions