Theoretical investigation of RbXe and CsXe excimers including the spin–orbit interaction

摘要: The potential energy curves and spectroscopic constants of ground many excited states the RbXe CsXe van der Waals systems have been determined using a one-electron pseudopotential approach. This has reduced number active electrons to only one electron, valence electron; led use large basis sets for Rb, Cs Xe atoms. In this context, are calculated at SCF level, spin–orbit interaction is considered. core–core interactions Rb+Xe Cs+Xe were included CCSD(T) accurate Hickling et al (2004 Phys. Chem. 6 4233–4239). these derived compared with available theoretical experimental results. Such comparisons show very good agreement first states. Moreover, transition dipole function dense grid internuclear distances, including effect.