Interaction of lead atom with atmospheric dioxygen and ozone: quantic study of the structure and the stability of resulting Pb(On) (n=1,2,3) compounds.
Lead reaction with oxygen and ozone molecules is of a great importance for the study of the impact of this metal in the atmosphere medium. 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. On the basis of the knowledge of the thermal dissociation enthalpies and the absorbed wave length edges calculated for each species, we have drawn the most probable oxygenated complexes present in the atmosphere.
Benjelloun
Adil Touimi
AT
Unité de Chimie Quantique et Modélisation Moléculaire, Faculté des Sciences Dhar Mehraz, Université Sidi Mohamed Ben Abdellah, Boîte Postale 1796 Atlas-Fès, Morocco.
Daoudi
Abdelali
A
Chermette
Henry
H