An off-center endohedrally confined hydrogen molecule

Abstract

In this study, we address the problem of a C60 endohedrally confined hydrogen molecule through a configuration-interaction approach to electronic dynamics. Modeling the confinement by means of a combination of two Woods-Saxon potentials, we analyze the stability of the system as a function of the nuclei position through the behavior of the electronic spectrum. After studying the convergence of two different partial wave expansions, one related to the molecular Coulomb centers and the other related to the off-centering of the C60 well, we found that the second approach provides a more accurate description of the system. Furthermore, we observed that the inter-atomic distance changes based on the position of the atoms inside the cavity. Thus, to obtain the most favourable energetic configuration for the molecule, it should be positioned inside the cavity next to the structure, where its size decreases.