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dc.contributor.authorAbubakari, Ismail
dc.contributor.authorPogrebnaya, Tatiana P.
dc.contributor.authorPogrebnoi, Alexander M.
dc.date.accessioned2020-03-11T07:14:14Z
dc.date.available2020-03-11T07:14:14Z
dc.date.issued2015-10-19
dc.identifier.issn2376-7308
dc.identifier.uri10.11648/j.ijctc.20150305.11
dc.identifier.urihttp://dspace.nm-aist.ac.tz/handle/123456789/623
dc.descriptionThis research article published by Science of Publishing Group, 2015en_US
dc.description.abstractIn this study, the geometrical structure and vibrational spectra of the trimer molecule Rb3F3 and ionic clusters Rb2F + , RbF2 – , Rb3F2 + , and Rb2F3 – were studied by density functional theory (DFT) with hybrid functional B3P86 and Møller–Plesset perturbation theory of second order (MP2). The effective core potential with Def2–TZVP (6s4p3d) basis set for rubidium atom and aug–cc–pVTZ (5s4p3d2f) basis set for fluorine atom were used. The triatomic ions have a linear equilibrium geometric structure of D∞h symmetry, whereas for pentaatomic ions Rb3F2 + , Rb2F3 – and trimer molecule Rb3F3 different isomers have been revealed. For the ions Rb3F2 + , Rb2F3 – three isomers were confirmed to be equilibrium; the linear (D∞h), the planar cyclic (C2v) and the bipyramidal (D3h) while for trimer Rb3F3, two isomers were found; the hexagonal (D3h) and the “butterfly-shaped” (C2v)en_US
dc.language.isoenen_US
dc.publisherScience Publishing Groupen_US
dc.subjectEffective Core Potentialen_US
dc.subjectIonic Clustersen_US
dc.subjectHybrid Functionalen_US
dc.subjectMøller–Plesset Perturbation Theoryen_US
dc.titleMolecular and Ionic Clusters of Rubidium Fluoride: Theoretical Study of Structure and Vibrational Spectraen_US
dc.typeArticleen_US


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