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

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dc.contributor.authorMwanga, S. F.
dc.contributor.authorPogrebnaya, T. P.
dc.contributor.authorPogrebnoi, A. M.
dc.date.accessioned2020-03-20T10:45:25Z
dc.date.available2020-03-20T10:45:25Z
dc.date.issued2015
dc.descriptionAbstract. Full Text is available at: https://doi.org/10.1080/00268976.2015.1007104en_US
dc.description.abstractThe 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.en_US
dc.identifier.citationMwanga, 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.en_US
dc.identifier.urihttp://hdl.handle.net/20.500.12661/2272
dc.language.isoenen_US
dc.publisherTaylor & Francisen_US
dc.subjectVibrational spectraen_US
dc.subjectGeometrical structureen_US
dc.subjectQuantum chemical methodsen_US
dc.subjectCaesium fluorideen_US
dc.subjectCluster ionsen_US
dc.subjectNeutral moleculesen_US
dc.subjectMöller–Plesset perturbation theoryen_US
dc.subjectHeptaatomicen_US
dc.subjectSpecies enthalpiesen_US
dc.titleStructure and properties of molecular and ionic clusters in vapour over caesium fluorideen_US
dc.typeArticleen_US
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