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