Structure and vibrational spectra of cluster ions over rubidium iodide by computational chemistry

The properties of Rb
₂
I
⁺
, RbI
₂
^-
, Rb
₃
I
₂
⁺
and Rb
₂
I
₃
^-
ions were studied using two quantum chemical methods, DFT and Møller-Plesset perturbation theory of the 2
^nd
order. The effective core potential with Def2-QZVP basis set for rubidium atom and SDB-aug-cc-pVTZ basis set for iodine atom were used. According to the results, the equilibrium geometric structure of the triatomic ions was found to be linear of D
_∞h
symmetry. For the pentaatomic ions, the three isomeric forms were found: the linear (D
_∞h
), the kite-shaped (C
_2v
), and the bipyramidal (D
_3h
), both for the positive and negative ions. For all species, the equilibrium geometric parameters and vibrational spectra have been determined.