Journal of Physical Chemistry A, Vol.113, No.45, 12607-12614, 2009
Four-Component Relativistic Coupled Cluster and Configuration Interaction Calculations on the Ground and Excited States of the RbYb Molecule
We present high-level four-component coupled cluster and multireference configuration interaction calculations of potential energy curves, dipole moment, Franck-Condon factors and spectroscopic constants of the newly formed RbYb molecule From finite-field calculations we obtain an electric dipole moment for RbYb of almost 1 D. In combination with its magnetic dipole moment this makes RbYb an excellent candidate for trapping and for studying dipolar interaction in the ultracold regime. Significant Franck-Condon factors are found between the rovibronic ground state mid the lowest rovibrational levels of the first excited (2)Sigma(+)(1/2) state but also between a broad range of rovibrational levels of the (2)Pi(1/2) and (2)Pi(3/2) states This allows for several two-step approaches to reach the rovibronic ground state after initial photoassociation.