Molecular and ionic clusters existing in vapor over cesium chloride: Structure and thermodynamic properties.

Pogrebno, Alexander M.; Pogrebnaya, Tatiana P.; Mwanga, Stanley F.

dc.creator	Pogrebno, Alexander M.
dc.creator	Pogrebnaya, Tatiana P.
dc.creator	Mwanga, Stanley F.
dc.date	2020-03-20T10:57:01Z
dc.date	2020-03-20T10:57:01Z
dc.date	2016
dc.date.accessioned	2022-10-20T13:09:14Z
dc.date.available	2022-10-20T13:09:14Z
dc.identifier	Mwanga, S. F., Pogrebnaya, T. P., & Pogrebnoi, A. M. (2016). Molecular and ionic clusters existing in vapor over cesium chloride: Structure and thermodynamic properties. Computational and Theoretical Chemistry, 1078, 47-54.
dc.identifier	http://hdl.handle.net/20.500.12661/2273
dc.identifier.uri	http://hdl.handle.net/20.500.12661/2273
dc.description	Abstract. Full Text is available at: https://doi.org/10.1016/j.comptc.2015.12.013
dc.description	The properties of neutral molecular Cs2Cl2, Cs3Cl3 and Cs4Cl4 and the positively charged ionic clusters Cs4Cl3+ and Cs5Cl4+ existing in vapor over cesium chloride have been studied. The DFT method with B3LYP5 and B3P86 functionals, and Møller–Plesset perturbation theory of the second and fourth order have been used. The effective core potential with Def2-QZVP basis set for cesium and full electron basis set cc-pVTZ for chlorine were implemented. The geometrical parameters and vibrational frequencies of species have been determined. Isomers of two kinds have been revealed for Cs3Cl3 and Cs4Cl3+ species, and their relative concentrations in vapor were evaluated. The dissociation reactions of the clusters with elimination of CsCl molecule were examined and enthalpies of reactions and enthalpies of formation of the species have been determined.
dc.language	en
dc.publisher	Elsevier
dc.subject	Cesium chloride
dc.subject	Molecular
dc.subject	Ionic clusters
dc.subject	Geometrical structure
dc.subject	Vibrational spectra
dc.subject	Thermodynamic properties
dc.subject	Møller–Plesset perturbation theory
dc.subject	Chlorine
dc.subject	Isomers
dc.title	Molecular and ionic clusters existing in vapor over cesium chloride: Structure and thermodynamic properties.
dc.type	Article