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

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    Date
    2015-03-05
    Author
    Costa, Rene
    Pogrebnaya, Tatiana P.
    Pogrebnoi, Alexander M.
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    Abstract
    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.
    URI
    10.1109/SCAT.2014.7055136
    http://dspace.nm-aist.ac.tz/handle/123456789/627
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