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

International audienceIn 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

Theoretical study of the MgAr molecule and its ion Mg+Ar: potential energy curves and spectroscopic constants

International audienceThe adiabatic potential energy curves of the low-lying electronic states of the MgAr molecule dissociating into Mg (3s, 3p, 4s, 3d, 4p, 5s, 4d, 5p)+Ar have been investigated. The electronic structure of the Mg-Ar molecule is calculated using [Mg2+] and [Ar] core pseudopotentials complemented by the core polarization operators for both atoms, considering the molecule to be a two-electron system. The derived spectroscopic constants of the ground state and lower excited states are in good agreement with available experimental and theoretical work. In addition, for the purpose of checking the pseudopotential accuracy on a simpler related system, low lying potential energy curves of the single active electron Mg+Ar ion are also reported and the corresponding molecular constants are compared with those in the existing literature

Adiabatic and Diabatic Investigation of Numerous Electronic States for the Alkali Dimer FrNa

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An adiabatic spectroscopic investigation of the CsRb system in ground and numerous excited states

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