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Author(s):   Benjelloun, A.T.; Daoudi, A.; Chermette, H.
Title:   Interaction of lead atom with atmospheric dioxygen and ozone: Quantic study of the structure and the stability of resulting PbOn (n=1,2,3) compounds
Journal:   J. Chem. Phys.
Volume:   122
Year:   2005
Reference type:   Journal article
Squib:   2005BEN/DAO154304

Reaction:   Pb + O2 → PbO2(isomer mix)
Reaction order:   2
Rate expression:   no rate data available
Category:  Theory
Data type:   Ab initio
Comments:   1) The paper discusses isomerization among the lead oxide isomers. 2) Stable species, intermediates, and transition states of possible resulting complexes have been studied with the three parameter hybrid B3LYP exchange-correlation DFT method, and coupled cluster with single, double, and triple excitation methods. Geometry, and spectroscopic and thermodynamic properties obtained for the different species are presented, discussed, and compared to available experimental data.

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