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Correlation and Relativistic Effects in β-PbO and Other Lead (II) Oxides: A Quantum ab Initio Explanation of 207Pb NMR and XANES Spectra

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Abstract

We examine correlation and relativistic effects on Pb–Pb and Pb–O interactions in β-PbO with ab initio quantum calculations and 207Pb NMR chemical-shift-tensor analysis. We find a covalent-like Pb2+–Pb2+ interaction accounts for many facets of the NMR spectroscopy and the X-ray absorption near-edge structure, as well as other spectroscopic properties. This covalent effect arises from the relativistic properties of the 6p3/2(m=±1/2) and 6p3/2(m=±1/2) orbitals. The existence of such interactions in lead (II) oxides other than β-PbO may explain NMR and optical spectra of these materials as well.

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