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

Mwanga, S. F.; Pogrebnaya, T. P.; Pogrebnoi, A. M.

dc.creator	Mwanga, S. F.
dc.creator	Pogrebnaya, T. P.
dc.creator	Pogrebnoi, A. M.
dc.date	2020-03-20T10:45:25Z
dc.date	2020-03-20T10:45:25Z
dc.date	2015
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. (2015). Structure and properties of molecular and ionic clusters in vapour over caesium fluoride. Molecular Physics, 113(12), 1485-1500.
dc.identifier	http://hdl.handle.net/20.500.12661/2272
dc.identifier.uri	http://hdl.handle.net/20.500.12661/2272
dc.description	Abstract. Full Text is available at: https://doi.org/10.1080/00268976.2015.1007104
dc.description	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.
dc.language	en
dc.publisher	Taylor & Francis
dc.subject	Vibrational spectra
dc.subject	Geometrical structure
dc.subject	Quantum chemical methods
dc.subject	Caesium fluoride
dc.subject	Cluster ions
dc.subject	Neutral molecules
dc.subject	Möller–Plesset perturbation theory
dc.subject	Heptaatomic
dc.subject	Species enthalpies
dc.title	Structure and properties of molecular and ionic clusters in vapour over caesium fluoride
dc.type	Article