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