Transition dipole moments between the low-lying Ωg,u(+/−) states of the Rb2 and Cs2 molecules

Abstract

For the Rb(2) and Cs(2) molecules, the adiabatic potential-energy curves and the transition dipole moments of the 43 Ω((+∕-)) (g,u) low-lying states dissociating adiabatically to the limits up to ns+(n-1)d (n = 5,6 for Rb(2) and Cs(2), respectively), have been computed as a function of the internuclear distance R for a large and dense grid. Each molecule was treated as a two-electron system. We used an ab initio approach involving a relativistic non-empirical pseudo-potential for Rb and Cs cores, core-valence polarization potentials, and full valence configuration interaction calculations for the two valence electrons. Spin-orbit effects were taken into account through semi-empirical spin-orbit pseudopotentials. Equilibrium distances, transition energies, rotational constants, and harmonic frequencies as well as depths of wells and heights of barriers are reported for all the molecular states investigated in Hund's cases (a) and (c). Extensive tables of energy values and transition dipole moments are given in an auxiliary (EPAPS) files as a database for future studies on Rb(2) and Cs(2).