화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.115, No.25, 6979-6985, 2011
Theoretical Study of M+-RG Complexes (M = Ga, In; RG = He-Rn)
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.