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

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dc.creatorCosta, Rene
dc.creatorPogrebnaya, Tatiana P.
dc.creatorPogrebnoi, Alexander M.
dc.date2020-03-11T08:49:15Z
dc.date2020-03-11T08:49:15Z
dc.date2015-03-05
dc.date.accessioned2022-10-25T09:24:36Z
dc.date.available2022-10-25T09:24:36Z
dc.descriptionThis research article published by IEEE, 2015
dc.descriptionThe 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.
dc.formatapplication/pdf
dc.identifier10.1109/SCAT.2014.7055136
dc.identifierhttp://dspace.nm-aist.ac.tz/handle/123456789/627
dc.identifier.urihttp://hdl.handle.net/123456789/95609
dc.languageen
dc.publisherIEEE
dc.subjectrubidium iodide
dc.subjectpositive and negative cluster ions
dc.subjectquantum chemical computation
dc.subjectgeometric structure
dc.subjectvibrational spectra
dc.titleStructure and vibrational spectra of cluster ions over rubidium iodide by computational chemistry
dc.typeArticle

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