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| Titel: |
Ab initio and density functional theory study of lead complexes of atmospheric interest Pb(H2), Pb(OH), Pb(H2O), Pb(HO2) and Pb(OH)2 |
| Auteur: |
Benjelloun, Adil Touimi Daoudi, Abdelali Chermette, Henry |
| Verschenen in: |
Molecular physics |
| Paginering: | Jaargang 103 (2005) nr. 2-3 pagina's 317-335 |
| Jaar: |
2005-01-20 |
| Inhoud: |
It is well known that lead is one of metals most injected into the atmosphere. The structure and stability of complexes of this metal with atmospheric molecules such as H2, OH, HO2 and H2O have been determined in order to examine the impact of lead on atmospheric chemistry. For this purpose, density functional theory (DFT) calculations with B3LYP and MPW91K functionals, and calculations with the coupled cluster method CCSD(T) have been performed for description of these systems. An atomic basis set TZ+2P has been retained for the valence orbitals of lead, with an ECP relativistic pseudopotential for lead. For all these complexes stable structures, intermediate structures and possible dissociation products as well as transition states have been fully characterized, some isomers being characterized for the first time. Geometry parameters, spectroscopic and thermodynamic data are also given and discussed. Finally, those systems stable in the atmosphere have been extracted from the calculated thermodynamic data. |
| Uitgever: |
Taylor & Francis |
| Bronbestand: |
Elektronische Wetenschappelijke Tijdschriften |
Details van artikel 1 van 46 gevonden artikelen
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