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

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DOIResolve DOI: http://doi.org/10.1006/jssc.2000.9079
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TypeArticle
Journal titleJournal of Solid State Chemistry
Volume157
Issue1
Pages220224; # of pages: 5
Subjectlead oxides; solid-state NMR; quantum ab initio calculations; relativistic effects.
AbstractWe examine correlation and relativistic effects on Pb-Pb and Pb-O interactions in [beta]-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 [beta]-PbO may explain NMR and optical spectra of these materials as well.
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AffiliationNational Research Council Canada; NRC Steacie Institute for Molecular Sciences
Peer reviewedNo
NPARC number12328979
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Record identifier77ade686-f3fe-451b-9df3-9b6c316e7ea4
Record created2009-09-10
Record modified2016-05-09
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