English   español  
Please use this identifier to cite or link to this item: http://hdl.handle.net/10261/66391
Share/Impact:
Statistics
logo share SHARE logo core CORE   Add this article to your Mendeley library MendeleyBASE

Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL
Exportar a otros formatos:
Title

Electronic structure and spectroscopy of the MgO2 + cation

AuthorsYazidi, O.; Ben Houria, A.; Ben Lakhdar, Z.; Senent, María Luisa ; Hochlaf, M.
Issue Date2008
PublisherElsevier
CitationChemical Physics 348: 215-226 (2008)
AbstractHighly correlated ab initio methods are used to investigate the lowest MgO2 + electronic states. Our computations confirm the existence of the strongly bent (MgO2 + over(X, ∼)2 A2) form and the weakly bound l - MgOO+ (over(X, ∼)4 Σ-) charge quadrupole complex. For both isomers, the three-dimensional potential energy surfaces (3D-PESs) of their electronic ground states are mapped in internal coordinates not far from their respective equilibrium geometries. Then a set of spectroscopic parameters is derived using second order perturbation theory. The rovibrational spectra are also deduced variationally. One-dimensional cuts of the 3D-PESs of the lowest doublet and quartet electronic states of MgO2 + along the RMgO and ROO stretchings and bending are calculated, covering both the molecular and the asymptotic regions. These curves are used later for discussing the metastability of this cation and to propose a plausible mechanism for the Mg+ + O2 atmospheric ion-molecule reaction. © 2008 Elsevier B.V. All rights reserved.
URIhttp://hdl.handle.net/10261/66391
DOI10.1016/j.chemphys.2008.03.016
Identifiersdoi: 10.1016/j.chemphys.2008.03.016
issn: 0301-0104
Appears in Collections:(CFMAC-IEM) Artículos
Files in This Item:
File Description SizeFormat 
accesoRestringido.pdf15,38 kBAdobe PDFThumbnail
View/Open
Show full item record
Review this work
 

Related articles:


WARNING: Items in Digital.CSIC are protected by copyright, with all rights reserved, unless otherwise indicated.