%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