Ionic species in vapour over barium diiodide: Quantum chemical study of structure and thermodynamic properties

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dc.creatorJacob, Fortunatus
dc.creatorPogrebnaya, Tatiana P.
dc.creatorPogrebnoi, Alexander M.
dc.date2020-03-10T07:05:07Z
dc.date2020-03-10T07:05:07Z
dc.date2017-10-01
dc.date.accessioned2022-10-25T09:24:51Z
dc.date.available2022-10-25T09:24:51Z
dc.descriptionThis research article published by Elsevier B.V., 2017
dc.descriptionThe cluster ions Ba2I3+, Ba3I5+ and Ba4I7+ were detected earlier in saturated vapour over barium diiodide using high temperature mass spectrometric technique. In this work the structure and thermodynamic properties of the species BaI3−, Ba2I3+, Ba3I5+, Ba4I7+, and Ba5I9+ have been studied theoretically by using the density functional theory (DFT/B3P86) and Møller–Plesset perturbation theory (MP2 and MP4) with triple-zeta valence basis sets. The enthalpies of ion molecular reactions have been determined both theoretically and based of available experimental data; the enthalpies of formation of the cluster ions are found as follows (in kJ mol−1): −709 ± 6, (BaI3−), −96 ± 10 (Ba2I3+), −654 ± 15 (Ba3I5+), −1177 ± 20 (Ba4I7+) and −1686 ± 20 (Ba5I9+).
dc.formatapplication/pdf
dc.identifierhttps://doi.org/10.1016/j.comptc.2017.08.022
dc.identifierhttp://dspace.nm-aist.ac.tz/handle/123456789/620
dc.identifier.urihttp://hdl.handle.net/123456789/95824
dc.languageen
dc.publisherElsevier B.V.
dc.subjectCluster ions
dc.subjectGeometrical structure
dc.subjectVibrational spectra
dc.subjectBarium diiodide
dc.subjectEnthalpies of formation
dc.subjectThermodynamic functions
dc.subjectMP2 and MP4
dc.titleIonic species in vapour over barium diiodide: Quantum chemical study of structure and thermodynamic properties
dc.typeArticle

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