Electronic structure of the Magnesium hydride molecular ion

TL;DR

This study investigates the electronic properties of the MgH$^+$ ion using quantum chemistry methods, providing new data on potential energy curves, dipole moments, and polarizability relevant for cold ion-molecule collision modeling.

Contribution

First comprehensive calculation of MgH$^+$ electronic properties including potential energy, dipole moments, and polarizability using advanced quantum chemistry techniques.

Findings

Potential energy curves align with existing data.

Calculated dipole moments for multiple transitions.

First to compute static dipole polarizability of MgH$^+$.

Abstract

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.