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Cluster models are used in calculation of (207)Pb NMR magnetic-shielding parameters of α-PbO, β-PbO, Pb3O4, Pb2SnO4, PbF2, PbCl2, PbBr2, PbClOH, PbBrOH, PbIOH, PbSiO3, and Pb3(PO4)2. We examine the effects of cluster size, method of termination of the cluster, charge on the cluster, introduction of exact exchange, and relativistic effects on calculation of magnetic-shielding tensors with density functional theory. Proper termination of the cluster for a network solid, including approximations such as compensation of charge by the bond-valence (BV) method, is essential to provide results that agree with experiment. The inclusion of relativistic effects at the spin-orbit level for such heavy nuclei is an essential factor in achieving agreement with experiment.

physical chemistry chemical physics/pccp. physical chemistry chemical physics

Chemical-shift tensors of heavy nuclei in network solids: a DFT/ZORA investigation of <sup>207</sup>Pb chemical-shift tensors using the bond-valence method

Chemical-shift tensors of heavy nuclei in network solids: a DFT/ZORA investigation of 207Pb chemical-shift tensors using the bond-valence method

Chemical-shift tensors of heavy nuclei in network solids: a DFT/ZORA investigation of ²⁰⁷Pb chemical-shift tensors using the bond-valence method