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Effect of Co-Ordination Chemistry and Oxidation State on the (207)Pb Magnetic-Shielding Tensor: A DFT/ZORA
1Department of Chemistry and Biochemistry University of Delaware Newark, Delaware 19716-2522 United States.
Abstract:
The magnetic shielding tensor of (207)Pb is calculated for various solids exhibiting (1) a holodirected lead(II) center containing a stereochemically inactive lone pair, (2) a hemidirected lead(II) center with a stereochemically active lone-pair, or (3) a lead(IV) center. Tensors investigated at the scalar relativistic level are compared with those calculated with the full ZORA/spin-orbit Hamiltonian. The effect of using GGA density functionals is compared to the use of hybrid density functionals.
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