Ab initio study of Rg2Br− (Rg=Ar, Kr, Xe)

The equilibrium geometries, vibrational frequencies and dissociation energies of rare gas bromine clusters Rg2Br−(Rg=Ar, Kr, Xe) were calculated at HF, MP2, and CCSD(T) levels. The title species have bent C2v structure of about 60° angle. The calculated Ar2Br electron affinity is in good agreement with the experimental result. The electron correlation effects and relativistic effects on the geometrical structure and stability of Rg2Br− were investigated at CCSD(T) levels. Both effects stabilize the title species. The effect of high angular momentum (g and h) functions was studied.