A study on stabilization of HHeF molecule upon complexation with Xe atoms

In the present work, we computationally study energetic stabilization of HHeF by its complexation with Xe atoms. For the studied HHeF⋯Xen systems (n=1–4,6), we found a large complexation-induced decrease of energy of HHeF with respect to its dissociation into atoms. As a working hypothesis, we assume that this stabilization effect continues for the larger systems (n>6) as well. This suggests that dissociation of HHeF via the H–He stretching coordinate might be suppressed and its lifetime might be increased by inserting it into large Xe clusters or matrices.