Repulsive and bound parts of the interatomic potentials of the lowest singlet electronic energy states of the MeRg complexes (Me = Zn, Cd; Rg = He, Ne, Ar, Kr, Xe)

Abstract

Laser-induced fluorescence excitation spectra of MeRg (Me = Zn, Cd; Rg = He, Ne, Ar, Kr, Xe) complexes were recorded using the D 1 Σ 0 + ← X 1 Σ 0 + free ← bound transition. The complexes were produced in their ground state in a free-jet expansion beam and excited with a dye-laser beam directly to the excited state. Analysis of free ← bound unstructured profiles provided a shape of the repulsive part of the D 1 Σ 0 + -state potentials. Valence ab initio calculations of the ZnRg and CdRg ground- and excited-state potentials and electronic transition dipole moments for the studied transition were performed, taking scalar relativistic and spin–orbit effects into account. Results of the calculations show regularities and correlations in the repulsive branches and bound wells of the X 1 Σ 0 + - and D 1 Σ 0 + -state potentials as well as provide information on the bonding character in both electronic energy states. The trends were compared with available experimental results for ZnRg and CdRg as well as for MgRg and HgRg.