https://doi.org/10.1140/epjd/e2007-00315-2
Molecular ions in ultracold atomic gases: computed electronic interactions for MgH+(X1Σ+) with Rb
Department of Chemistry and CNISM, University of Rome La Sapienza, Piazzale A. Moro 5, 00185 Rome, Italy
Corresponding author: a fa.gianturco@caspur.it
Received:
17
May
2007
Revised:
18
September
2007
Published online:
23
November
2007
The electronic structures of the manifold of potential energy surfaces generated in the lower energy range by the interaction of the MgH+(X1Σ+) cationic molecule with Rb(2S) neutral atom are obtained over a broad range of Jacobi coordinates from strongly correlated 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.
PACS: 31.15.Ar – Ab initio calculations / 31.50.Bc – Potential energy surfaces for ground electronic states / 31.50.Df – Potential energy surfaces for excited electronic states
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2007
