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

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.