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(S-2) 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.
Molecular ions in ultracold atomic gases: computed electronic interactions for MgH+(X1Sigma+) with Rb / Tacconi, Mario; Gianturco, Francesco Antonio. - In: THE EUROPEAN PHYSICAL JOURNAL. D, ATOMIC, MOLECULAR AND OPTICAL PHYSICS. - ISSN 1434-6060. - STAMPA. - 46:3(2008), pp. 443-451. [10.1140/epjd/e2007-00315-2]
Molecular ions in ultracold atomic gases: computed electronic interactions for MgH+(X1Sigma+) with Rb
TACCONI, MARIO;GIANTURCO, Francesco Antonio
2008
Abstract
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(S-2) 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.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
