%0 Generic %A Gardner, Adrian M. %A Gutsmiedl, Kayla A. %A Wright, Timothy G. %A P. F. Lee, Edmond %A Breckenridge, W. H. %A Rajbhandari, Shristi %A Y. N. Chapman, Chivone %A Viehland, Larry A. %D 2011 %T Theoretical Study of M+−RG Complexes (M = Ga, In; RG = He−Rn) %U https://acs.figshare.com/articles/dataset/Theoretical_Study_of_M_sup_sup_RG_Complexes_M_Ga_In_RG_He_Rn_/2636395 %R 10.1021/jp1122079.s013 %2 https://acs.figshare.com/ndownloader/files/4288129 %K RG atoms %K CCSD %K complex %K parameter %K transport coefficients %K Theoretical Study %K spectroscopic studies %K energy curves %K potential %K Ga %X 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. %I ACS Publications