화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.120, No.1, 161-168, 2016
Effect of Co-Ordination Chemistry and Oxidation State on the Pb-207 Magnetic-Shielding Tensor: A DFT/ZORA Investigation
The magnetic shielding tensor of 207Pb 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.