Spectroscopic Properties of the Alkali–Krypton Diatomic M–Kr (M = Rb, Cs, and Fr) van der Waals Systems Including the Spin–Orbit Coupling

Abstract

Using an ab initio approach based on pseudopotential technique, pair potential approach, core polarization potentials, and large Gaussian basis sets, we investigate interaction of heavy alkali−krypton diatomic M−Kr (M = Rb, Cs, and Fr) van der Waals dimers. In this context, the core−core interactions for M + − Kr (M = Rb, Cs, and Fr) are calculated at coupled-cluster single and double excitation (CCSD) level and included in the total potential energy. Therefore, the potential energy curves are performed for 14 electronic states: eight of 2 Σ + symmetry, four of 2 Π symmetry, and two of 2 Δ symmetry. Furthermore, for each M−Kr dimer, the spin−orbit coupling has been considered for the B 2 Σ + , A 2 Π, 3 2 Σ + , 2 2 Π, 5 2 Σ + , 3 2 Π, and 1 2 Δ states. In addition, the transition dipole moment has been determined, including the spin−orbit effect using the rotational matrix issued from the spin−orbit potential energy calculations.