Correlation and Relativistic Effects in {beta}-PbO and Other Lead (II) Oxides: A Quantum

Journal Article · Thu Feb 15 04:00:00 EST 2001 · Journal of Solid State Chemistry

DOI:https://doi.org/10.1006/jssc.2000.9079· OSTI ID:783976

Dybowski, C; Gabuda, S P; Kozlova, S G; Neue, G; Perry, D L; Terskikh, V V

We examine correlation and relativistic effects on Pb-Pb and Pb-O interactions in {beta}-PbO with ab initio quantum calculations and {sup 207}Pb NMR chemical-shift-tensor analysis. We find a covalent-like Pb{sup 2+}-Pb{sup 2+} 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 6p{sub 3/2(m={+-}1/2)} and 6p{sub 3/2(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.

• Research Organization: Department of Chemistry and Biochemistry, University of Delaware, Newark, DE (US); Inorganic Chemistry Institute, Novosibirsk (RU); Steacie Institute for Molecular Sciences, National Research Council of Canada, Ottawa (CA); Department of Physical Chemistry, University of Dortmund, Dortmund (DE); Lawrence Berkeley National Laboratory, University of California-Berkeley, California (US)
• Sponsoring Organization: Russian Fund for Basic Research; Petroleum Research Fund of the American Chemical Society; USDOE Office of Science; Fonds der Chemischen Industrie (US)
• OSTI ID: 783976
• Journal Information: Journal of Solid State Chemistry, Journal Name: Journal of Solid State Chemistry Journal Issue: 1 Vol. 157; ISSN 0022-4596; ISSN JSSCBI
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
ABSORPTION
ABSORPTION SPECTRA
CHEMICAL BONDS
CHEMICAL SHIFT
ELECTRONIC STRUCTURE
LEAD OXIDES
NMR SPECTRA
OXIDES
SPECTRA
SPECTROSCOPY
THEORETICAL DATA
X-RAY SPECTRA