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

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posted on 30.06.2011 by Adrian M. Gardner, Kayla A. Gutsmiedl, Timothy G. Wright, Edmond P. F. Lee, W. H. Breckenridge, Shristi Rajbhandari, Chivone Y. N. Chapman, Larry A. Viehland
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.