Molecular ions in ultracold atomic gases: computed electronic interactions for \MgHion with Rb

TL;DR

This study computes the electronic interaction potentials between MgH$^+$ ions and Rb atoms using advanced ab initio methods, providing insights into ultracold collision dynamics of molecular ions with neutral atoms.

Contribution

It presents detailed potential energy surfaces for MgH$^+$-Rb interactions using multireference ab initio calculations, a novel approach for this molecular system.

Findings

Generated potential energy surfaces over a broad coordinate range.

Analyzed features relevant to ultracold collision outcomes.

Provides data for modeling ultracold molecular ion dynamics.

Abstract

The electronic structures of the manifold of potential energy surfaces generated in the lower energy range by the interaction of the MgH$^+$(X$^1\Sigma^+$) cationic molecule with Rb($^2$S), neutral atom are obtained over a broad range of Jacobi coordinates from strongly correlated \emph{ab initio} calculations which use a Multireference (MR) wavefunction within a Complete Active Space (CAS) approach. The relative features of the lowest five surfaces are analyzed in terms of possible collisional outcomes when employed to model the ultracold dynamics of ionic molecular partners.