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

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


Journal:
JOURNAL OF PHYSICAL CHEMISTRY A


Issue Date:
2011


Abstract(summary):

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.


Page:
6979---6985


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