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

Mwanga, S. F.; Pogrebnaya, T. P.; Pogrebnoi, A. M.

dc.creator	Mwanga, S. F.
dc.creator	Pogrebnaya, T. P.
dc.creator	Pogrebnoi, A. M.
dc.date	2020-03-20T08:59:07Z
dc.date	2020-03-20T08:59:07Z
dc.date	2016
dc.date.accessioned	2022-10-20T13:09:15Z
dc.date.available	2022-10-20T13:09:15Z
dc.identifier	Mwanga, S. F., Pogrebnaya, T. P., & Pogrebnoi, A. M. (2016). Molecular clusters Cs3X3 and Cs4X4 (X= Br, I): Quantum chemical study of structure and thermodynamic properties. Cogent Chemistry, 2(1), 1186582.
dc.identifier	http://dx.doi.org/10.1080/23312009.2016.1186582
dc.identifier	http://hdl.handle.net/20.500.12661/2265
dc.identifier.uri	http://hdl.handle.net/20.500.12661/2265
dc.description	Full Text Article. Also available at: http://dx.doi.org/10.1080/23312009.2016.1186582
dc.description	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.
dc.language	en
dc.publisher	Taylor & Francis
dc.subject	DFT
dc.subject	MP2
dc.subject	MP4
dc.subject	Molecular cluster
dc.subject	Isomer
dc.subject	Relative concentration
dc.subject	Enthalpy formation
dc.subject	Dissociation reaction
dc.title	Molecular clusters Cs3X3 and Cs4X4 (X = Br, I): Quantum chemical study of structure and thermodynamic properties
dc.type	Article