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Ab initio study of spectroscopic properties of the calcium hydride molecular ion

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  • Molecular Physics and Chemical Physics
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Abstract

In the present work, all adiabatic potential energy curves, spectroscopic constants and dipole moments of CaH+ molecular ion dissociating below the ionic limit Ca2+H− are presented. These curves are determined by an ab initio approach involving a non-empirical pseudo-potential for the Ca core, core-valence correlation accounted in operator form with two types of core polarization potentials (CPP) and full valence Configuration Interaction. The molecule is thus treated as a two-electron system. The potential energy curves and the spectroscopic constants are presented. In addition, the permanent and transition dipole moments are calculated for most of the states and reveal the underlying ionic states. A rather good agreement with the available theoretical works in the literature is obtained for the spectroscopic constants of the lowest states of the CaH+ molecule.

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Authors and Affiliations

  1. Laboratoire de Physique Quantique, Faculté des Sciences de Monastir, Avenue de l’Environnement 5019, Monastir, Tunisia

    H. Habli, H. Ghalla & B. Oujia

  2. Laboratoire de Chimie et Physique Quantique, UMR5626 du CNRS, Université de Toulouse, UPS, 118 route de Narbonne, 31062, Toulouse Cedex 4, France

    F.X. Gadéa

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  1. H. Habli
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  2. H. Ghalla
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  3. B. Oujia
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  4. F.X. Gadéa
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Correspondence to H. Ghalla.

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Habli, H., Ghalla, H., Oujia, B. et al. Ab initio study of spectroscopic properties of the calcium hydride molecular ion. Eur. Phys. J. D 64, 5–19 (2011). https://doi.org/10.1140/epjd/e2011-10689-y

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  • DOI: https://doi.org/10.1140/epjd/e2011-10689-y

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