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

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dc.contributor.authorPogrebno, Alexander M.
dc.contributor.authorPogrebnaya, Tatiana P.
dc.contributor.authorMwanga, Stanley F.
dc.date.accessioned2020-03-20T10:57:01Z
dc.date.available2020-03-20T10:57:01Z
dc.date.issued2016
dc.descriptionAbstract. Full Text is available at: https://doi.org/10.1016/j.comptc.2015.12.013en_US
dc.description.abstractThe 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.en_US
dc.identifier.citationMwanga, 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.en_US
dc.identifier.urihttp://hdl.handle.net/20.500.12661/2273
dc.language.isoenen_US
dc.publisherElsevieren_US
dc.subjectCesium chlorideen_US
dc.subjectMolecularen_US
dc.subjectIonic clustersen_US
dc.subjectGeometrical structureen_US
dc.subjectVibrational spectraen_US
dc.subjectThermodynamic propertiesen_US
dc.subjectMøller–Plesset perturbation theoryen_US
dc.subjectChlorineen_US
dc.subjectIsomersen_US
dc.titleMolecular and ionic clusters existing in vapor over cesium chloride: Structure and thermodynamic properties.en_US
dc.typeArticleen_US
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