Theoretical Study of M⁺−RG Complexes (M = Ga, In; RG = He−Rn)

We present potential energy curves calculated at the CCSD(T) level of theory for Ga⁺−RG and In⁺−RG complexes (RG = He−Rn). Spectroscopic parameters have been derived from these potentials and compared to previously calculated parameters for the Al⁺−RG and Tl⁺−RG complexes. Additionally, for some cases, we compare these parameters with those obtained from electronic spectroscopic studies on excited states of the neutral species, arising from atomic-based d ← p excitations. The Ga⁺−RG and In⁺−RG potentials have also been used to calculate the transport coefficients for M⁺ traveling through a bath of RG atoms.