Structure and vibrational spectra of cluster ions over rubidium iodide by computational chemistry
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IEEE
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This research article published by IEEE, 2015
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.
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.
Keywords
rubidium iodide, positive and negative cluster ions, quantum chemical computation, geometric structure, vibrational spectra