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

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dc.contributor.author Mwanga, Stanley F.
dc.contributor.author Pogrebnaya, Tatiana P.
dc.contributor.author Pogrebnoi, Alexander M.
dc.date.accessioned 2020-03-10T05:46:19Z
dc.date.available 2020-03-10T05:46:19Z
dc.date.issued 2015-02-11
dc.identifier.uri http://dspace.nm-aist.ac.tz/handle/123456789/619
dc.description This research article published by Taylor & Francis Online, 2015 en_US
dc.description.abstract The 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.language.iso en en_US
dc.publisher Taylor & Francis Online en_US
dc.subject Caesium fluoride en_US
dc.subject Cluster ions en_US
dc.subject Quantum chemical methods en_US
dc.subject Geometrical structure en_US
dc.subject Vibrational spectra en_US
dc.subject Enthalpies of formation en_US
dc.title Structure and properties of molecular and ionic clusters in vapour over caesium fluoride en_US
dc.type Article en_US

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