Theoretical Study of M+−RG Complexes (M = Ga, In; RG = He−Rn)
2011-06-30T00:00:00Z (GMT) by
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.