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

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dc.contributor.authorJacob, Fortunatus
dc.contributor.authorPogrebnaya, Tatiana P.
dc.contributor.authorPogrebnoi, Alexander M.
dc.date.accessioned2024-06-17T22:42:06Z
dc.date.available2024-06-17T22:42:06Z
dc.date.issued2017-08-22
dc.description.abstractThe 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 the oretically 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 + ).en_US
dc.identifier.doihttp://dx.doi.org/10.1016/j.comptc.2017.08.022
dc.identifier.urihttps://repository.udsm.ac.tz/handle/123456789/6080
dc.language.isoenen_US
dc.publisherElsevieren_US
dc.subjectCluster ionsen_US
dc.subjectGeometrical structureen_US
dc.subjectVibrational spectraen_US
dc.subjectBarium diiodideen_US
dc.subjectEnthalpies of formationen_US
dc.subjectThermodynamic functionsen_US
dc.subjectDFTen_US
dc.subjectMP2 and MP4en_US
dc.titleIonic species in vapour over barium diiodide: Quantum chemical study of structure and thermodynamic propertiesen_US
dc.typeJournal Articleen_US
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