10.1021/jp1122079.s013
Adrian M. Gardner
Adrian M.
Gardner
Kayla A. Gutsmiedl
Kayla A.
Gutsmiedl
Timothy G. Wright
Timothy G.
Wright
Edmond P. F. Lee
Edmond
P. F. Lee
W. H. Breckenridge
W. H.
Breckenridge
Shristi Rajbhandari
Shristi
Rajbhandari
Chivone Y. N. Chapman
Chivone
Y. N. Chapman
Larry A. Viehland
Larry A.
Viehland
Theoretical Study of M<sup>+</sup>−RG Complexes (M = Ga, In; RG = He−Rn)
American Chemical Society
2011
RG atoms
CCSD
complex
parameter
transport coefficients
Theoretical Study
spectroscopic studies
energy curves
potential
Ga
2011-06-30 00:00:00
Dataset
https://acs.figshare.com/articles/dataset/Theoretical_Study_of_M_sup_sup_RG_Complexes_M_Ga_In_RG_He_Rn_/2636395
We present potential energy curves calculated at the CCSD(T) level of theory for Ga<sup>+</sup>−RG and In<sup>+</sup>−RG complexes (RG = He−Rn). Spectroscopic parameters have been derived from these potentials and compared to previously calculated parameters for the Al<sup>+</sup>−RG and Tl<sup>+</sup>−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<sup>+</sup>−RG and In<sup>+</sup>−RG potentials have also been used to calculate the transport coefficients for M<sup>+</sup> traveling through a bath of RG atoms.