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

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dc.contributor.author Mwanga, Stanley F.
dc.contributor.author Pogrebnaya, Tatiana P.
dc.contributor.author Pogrebnoi, Alexander M.
dc.date.accessioned 2020-03-11T08:26:11Z
dc.date.available 2020-03-11T08:26:11Z
dc.date.issued 2015-05-13
dc.identifier.issn 2231-0843
dc.identifier.uri 10.9734/BJAST/2015/17612
dc.identifier.uri http://dspace.nm-aist.ac.tz/handle/123456789/626
dc.description This research article published by the British Journal of Applied Science & Technology, Vol.: 9, Issue.: 2, 2015 en_US
dc.description.abstract The 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. en_US
dc.language.iso en en_US
dc.publisher British Journal of Applied Science & Technology en_US
dc.subject enthalpies of dissociation reactions en_US
dc.subject enthalpies of formation of ions en_US
dc.subject cesium iodide en_US
dc.subject cesium bromide en_US
dc.title Theoretical Study of Cluster Ions Existing in Vapours over Cesium Bromide and Iodide en_US
dc.type Article en_US

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