2015/03/20 by Vaara, Juha, Rouf, Syed Awais, Mareš, Jiří
#Chemical Physics (physics.chem-ph) #FOS: Physical sciences
paper · doi:10.48550/arxiv.1503.06039
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.