DENSITY-FUNCTIONAL APPROACH ON GROUND-STATE RGH(+) AND RGHRG(+) (RG=AR, KR, XE) IONS

Results of density functional calculations at various correlation leve ls on the ground state properties of diatomic ArH+, KrH+, and XeH+, an d triatomic, centrosymmetric ArHAr+, KrHKr+, and XeHXe+ are presented. Additionally, the first prediction of the properties of the mixed lin ear species ArHKr+, ArHXe+, and KrHXe+ is made. A relatively good corr elation between the theory and experimental results is found. The appl icability of density functional theory (DFT) to small, charged, rare g as clusters is discussed.