期刊
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS
卷 43, 期 5, 页码 -出版社
IOP PUBLISHING LTD
DOI: 10.1088/0953-4075/43/5/055101
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- Deutsche Forschungsgemeinschaft [SFB 663, SPP 1145, FL 356/2]
Collisions of ultracold Ba+ ions on a Rb Bose-Einstein condensate have been suggested as a possible benchmark system for ultracold ion-neutral collision experiments. However, a priori knowledge of the possible processes is desirable. For this purpose, we here present high-level four-component coupled cluster and multi-reference configuration interaction calculations of potential energy curves, dipole moments and spectroscopic constants of the experimentally interesting low-lying electronic states of the (RbBa)(+) molecule. Our results show significant avoided crossings between the (3)Sigma(+)(1,0-) Rb + Ba+ entrance channels and low-lying charge transfer (3)Pi(1,0-) states of the Rb+ and Ba-6s15d1 (D-3) atomic channels, indicating that a fast non-radiative charge transfer is possible. Population analysis shows that a partially covalent polar bond is formed in the ground state, which thus deviates significantly from a pure Rb+ + Ba interaction. This finding is corroborated by the electric dipole moment which is found only to be 4.5 D at the equilibrium bond distance, compared with the 14 D for a pure Rb+ + Ba interaction, thereby supporting the view of a partial charge transfer between the two atoms.
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