Theoretical Study of Cluster Ions Existing in Vapours over Cesium Bromide and Iodide

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dc.creatorMwanga, Stanley F.
dc.creatorPogrebnaya, Tatiana P.
dc.creatorPogrebnoi, Alexander M.
dc.date2020-03-11T08:26:11Z
dc.date2020-03-11T08:26:11Z
dc.date2015-05-13
dc.date.accessioned2022-10-25T09:24:41Z
dc.date.available2022-10-25T09:24:41Z
dc.descriptionThis research article published by the British Journal of Applied Science & Technology, Vol.: 9, Issue.: 2, 2015
dc.descriptionThe properties of ions Cs2X+, Cs3X2+, CsX2−, and Cs2X3− (X = Br or I) have been studied using the density functional theory and Möller–Plesset perturbation theory of the 2nd and 4th order. For all species the equilibrium geometrical configurations and vibration frequencies were determined. Different isomers of pentaatomic ions were found to exist: the linear (D∞h), V-shaped (C2v), kite-shaped (C2v) and bipyramidal (D3h). The relative abundances of isomers were calculated for temperatures between 700 K and 1600 K. It was found that at about 800 K, the amount of different isomers was comparable for Cs3Br2+, Cs3I2+ and Cs2I3− ions, while for Cs2Br3− the linear isomer was proved to be predominant. The enthalpies of dissociation reactions with elimination of CsX molecules and the enthalpies of formation of ions were determined.
dc.formatapplication/pdf
dc.identifier2231-0843
dc.identifier10.9734/BJAST/2015/17612
dc.identifierhttp://dspace.nm-aist.ac.tz/handle/123456789/626
dc.identifier.urihttp://hdl.handle.net/123456789/95683
dc.languageen
dc.publisherBritish Journal of Applied Science & Technology
dc.subjectenthalpies of dissociation reactions
dc.subjectenthalpies of formation of ions
dc.subjectcesium iodide
dc.subjectcesium bromide
dc.titleTheoretical Study of Cluster Ions Existing in Vapours over Cesium Bromide and Iodide
dc.typeArticle

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