Structure and properties of molecular and ionic clusters in vapour over caesium fluoride

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dc.creatorMwanga, S. F.
dc.creatorPogrebnaya, T. P.
dc.creatorPogrebnoi, A. M.
dc.date2020-03-20T10:45:25Z
dc.date2020-03-20T10:45:25Z
dc.date2015
dc.date.accessioned2022-10-20T13:09:14Z
dc.date.available2022-10-20T13:09:14Z
dc.descriptionAbstract. Full Text is available at: https://doi.org/10.1080/00268976.2015.1007104
dc.descriptionThe properties of neutral molecules Cs2F2, Cs3F3, and Cs4F4, and positive and negative cluster ions Cs2F+, CsF2−, Cs3F2+, Cs2F3−, Cs4F3+, and Cs5F4+ were studied by several of quantum chemical methods implementing density function theory and Möller–Plesset perturbation theory of second and fourth orders. For all species, the equilibrium geometrical structure and vibrational spectra were determined. Different isomers have been revealed for the trimer neutral molecule Cs3F3; pentaatomic, both positive and negative, Cs3F2+, Cs2F3−; and heptaatomic Cs4F3+ ions. The most abundant isomers in the saturated vapour were determined. Enthalpies of dissociation reactions and enthalpies of formation of the species were obtained.
dc.identifierMwanga, S. F., Pogrebnaya, T. P., & Pogrebnoi, A. M. (2015). Structure and properties of molecular and ionic clusters in vapour over caesium fluoride. Molecular Physics, 113(12), 1485-1500.
dc.identifierhttp://hdl.handle.net/20.500.12661/2272
dc.identifier.urihttp://hdl.handle.net/20.500.12661/2272
dc.languageen
dc.publisherTaylor & Francis
dc.subjectVibrational spectra
dc.subjectGeometrical structure
dc.subjectQuantum chemical methods
dc.subjectCaesium fluoride
dc.subjectCluster ions
dc.subjectNeutral molecules
dc.subjectMöller–Plesset perturbation theory
dc.subjectHeptaatomic
dc.subjectSpecies enthalpies
dc.titleStructure and properties of molecular and ionic clusters in vapour over caesium fluoride
dc.typeArticle

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