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arXiv · 1503.06039

Calculation of NMR Shielding in Paramagnetic Molecules: Roadmap and Magnetic Couplings

Juha Vaara·Syed Awais Rouf·Jiří Mareš
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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.

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Juha Vaara, Syed Awais Rouf, Jiří Mareš. 2015-03-20. Calculation of NMR Shielding in Paramagnetic Molecules: Roadmap and Magnetic Couplings. https://arxiv.org/abs/1503.06039

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