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

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dc.contributor.author Costa, Rene
dc.contributor.author Pogrebnaya, Tatiana P.
dc.contributor.author Pogrebnoi, Alexander M.
dc.date.accessioned 2020-03-11T08:49:15Z
dc.date.available 2020-03-11T08:49:15Z
dc.date.issued 2015-03-05
dc.identifier.uri 10.1109/SCAT.2014.7055136
dc.identifier.uri http://dspace.nm-aist.ac.tz/handle/123456789/627
dc.description This research article published by IEEE, 2015 en_US
dc.description.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. en_US
dc.language.iso en en_US
dc.publisher IEEE en_US
dc.subject rubidium iodide en_US
dc.subject positive and negative cluster ions en_US
dc.subject quantum chemical computation en_US
dc.subject geometric structure en_US
dc.subject vibrational spectra en_US
dc.title Structure and vibrational spectra of cluster ions over rubidium iodide by computational chemistry en_US
dc.type Article en_US


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