Electronic structure of the Magnesium hydride molecular ion
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 molecules.
Cite
@article{arxiv.0902.2769,
title = {Electronic structure of the Magnesium hydride molecular ion},
author = {Mireille Aymar and Romain Guérout and Mohamed Sahlaoui and Olivier Dulieu},
journal= {arXiv preprint arXiv:0902.2769},
year = {2015}
}
Comments
submitted to J. Phys. B, special issue on Cold trapped ions