Molecular clusters Cs3X3 and Cs4X4 (X = Br, I): Quantum chemical study of structure and thermodynamic properties

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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 2019-05-24T11:50:53Z
dc.date.available 2019-05-24T11:50:53Z
dc.date.issued 2016-05-11
dc.identifier.issn 2331-2009
dc.identifier.uri http://dx.doi.org/10.1080/23312009.2016.1186582
dc.identifier.uri http://dspace.nm-aist.ac.tz/handle/123456789/209
dc.description Research Article published by Cogent OA en_US
dc.description.abstract The properties of trimer Cs3X3 and tetramer Cs4X4 (X = Br, I) molecules have been studied using DFT with B3LYP5 functional and MP2 and MP4 methods. Two equilibrium geometrical structures of trimers, hexagonal (D3 h) and “butterflyshaped” (Cs), and one for tetramers, distorted cubic (Td), are confirmed to exist; geometrical parameters and vibrational spectra are determined. The relative concentration of Cs3X3 isomers has been evaluated; the butterfly-shaped isomer dominates over hexagonal in saturated vapour in a broad temperature range. The dissociation reactions through different channels have been considered and enthalpies of formation ΔfH°(0) of clusters determined:−858 ± 20 kJ mol−1 (Cs3Br3), −698 ± 20 kJ mol−1 (Cs3I3), −1270 ± 30 kJ mol−1 (Cs4Br4) and −1045 ± 30 kJ mol−1 (Cs4I4). The Gibbs free energies ΔrG°(T) calculated for the dissociation reactions of trimer and tetramer molecules have indicated that these molecules are resistive in narrow temperature range only and decompose spontaneously with temperature increase with elimination of dimer molecules. en_US
dc.language.iso en_US en_US
dc.publisher Cogent OA en_US
dc.subject molecular cluster en_US
dc.subject relative concentration en_US
dc.subject enthalpy of dissociation reaction en_US
dc.subject enthalpy of formation en_US
dc.title Molecular clusters Cs3X3 and Cs4X4 (X = Br, I): Quantum chemical study of structure and thermodynamic properties en_US
dc.type Article en_US

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