ELECTRONIC STRUCTURE AND SPECTROSCOPY OF THE MgO$_2^+$ CATION
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Date
2008
Journal Title
Journal ISSN
Volume Title
Publisher
Ohio State University
Abstract
Highly correlated \textit{ab initio} methods are used to investigate the lowest $MgO_2^+$ electronic states. Our computations confirm the existence of the strongly bent ($MgO_2^+$ $X^2$ $A_2$) form and the weakly bound \textit{l}-MgO$O^+$ ($X^4$ $\Sigma^-$) charge quadrupole complex }, \underline{\textbf{203}}, 215 (1993)}. 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 are 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 $MgO_2^+$ along the $R_{MgO}$ and $R_{OO}$ stretching and bending coordinates, are calculated, covering both the molecular ans the asymptotic regions. These curves are used later in order to discuss the metastability of these electronic states and to propose mechanisms for the $Mg^+$ + $O_2$ atmospheric ion-molecule reaction. }.
Description
M. Sodupe and C.W. Bauschlicher, Jr., Chem.Phys.Lett.O. Yazidi, A. Ben Houria, Z. Ben Lakhdar, M.L. Senent and M. Hochlaf (submitted, 2008)
Author Institution: Laboratoire de Spectroscopie Atomique, Moleculaire et; Applications-LSAMA, Universite de Tunis El Manar, Tunis, Tunisia.; Universite Paris-Est, Laboratoire de Modelisation et Simulation Multi Echelle (FRE 3160 CNRS), Champs sur Marne, F-77454 Marne-la-Vallee; Cedex 2, France.; Departamento de Astrofisica Molecular e Infrarroja, Instituto de Estructura de la Materia, C.S.I.C., Madrid 28006, Spain.
Author Institution: Laboratoire de Spectroscopie Atomique, Moleculaire et; Applications-LSAMA, Universite de Tunis El Manar, Tunis, Tunisia.; Universite Paris-Est, Laboratoire de Modelisation et Simulation Multi Echelle (FRE 3160 CNRS), Champs sur Marne, F-77454 Marne-la-Vallee; Cedex 2, France.; Departamento de Astrofisica Molecular e Infrarroja, Instituto de Estructura de la Materia, C.S.I.C., Madrid 28006, Spain.