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

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

2007-10-30

arxiv.org/abs/0710.5672v1

Physics

Chemical Physics

Scientific paper

10.1140/epjd/e2007-00315-2

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.

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