Electronic structure of the Magnesium hydride molecular ion

Mireille Aymar (1) , Romain Guérout (1) , Mohamed Sahlaoui (1) , Olivier Dulieu (1)

1 LAC - Laboratoire Aimé Cotton

In this paper, using a standard quantum chemistry approach based on pseudopotentials for atomic core representation, Gaussian basis sets, and effective core polarization potentials, we investigate the electronic properties of the MgH$^+$ ion. We first determine potential energy curves for several states using different basis sets and discuss their predicted accuracy by comparing our values of the well depths and position with other available results. We then calculate permanent and transition dipole moments for several transitions. Finally for the first time, we calculate the static dipole polarizability of MgH$^+$ as function of the interatomic distance. This study represents the first step towards the modeling of collisions between trapped cold Mg$^+$ ions and H$_2$ molecules.

Domaines: Physique Quantique [quant-ph]; Chimie théorique et/ou physique

Mireille Aymar, Romain Guérout, Mohamed Sahlaoui, Olivier Dulieu. Electronic structure of the Magnesium hydride molecular ion. 2009. ⟨hal-00361920⟩