10.1021/jp1122079.s013 Adrian M. Gardner Adrian M. Gardner Kayla A. Gutsmiedl Kayla A. Gutsmiedl Timothy G. Wright Timothy G. Wright Edmond P. F. Lee Edmond P. F. Lee W. H. Breckenridge W. H. Breckenridge Shristi Rajbhandari Shristi Rajbhandari Chivone Y. N. Chapman Chivone Y. N. Chapman Larry A. Viehland Larry A. Viehland Theoretical Study of M<sup>+</sup>−RG Complexes (M = Ga, In; RG = He−Rn) American Chemical Society 2011 RG atoms CCSD complex parameter transport coefficients Theoretical Study spectroscopic studies energy curves potential Ga 2011-06-30 00:00:00 Dataset https://acs.figshare.com/articles/dataset/Theoretical_Study_of_M_sup_sup_RG_Complexes_M_Ga_In_RG_He_Rn_/2636395 We present potential energy curves calculated at the CCSD(T) level of theory for Ga<sup>+</sup>−RG and In<sup>+</sup>−RG complexes (RG = He−Rn). Spectroscopic parameters have been derived from these potentials and compared to previously calculated parameters for the Al<sup>+</sup>−RG and Tl<sup>+</sup>−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<sup>+</sup>−RG and In<sup>+</sup>−RG potentials have also been used to calculate the transport coefficients for M<sup>+</sup> traveling through a bath of RG atoms.