Abstract
The equilibrium geometries, vibrational frequencies and dissociation energies of rare gas bromine clusters Rg 2Br −(Rg=Ar, Kr, Xe) were calculated at HF, MP2, and CCSD(T) levels. The title species have bent C 2v structure of about 60° angle. The calculated Ar 2Br electron affinity is in good agreement with the experimental result. The electron correlation effects and relativistic effects on the geometrical structure and stability of Rg 2Br − were investigated at CCSD(T) levels. Both effects stabilize the title species. The effect of high angular momentum ( g and h) functions was studied.
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