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

Abstract

The 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. © EDP Sciences, Società Italiana di Fisica, Springer-Verlag 2011.