1 research outputs found
Electronic structure of the Magnesium hydride molecular ion
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 molecules.Comment: submitted to J. Phys. B, special issue on Cold trapped ion