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Molecular and Ionic Clusters of Rubidium Fluoride: Theoretical Study of Structure and Vibrational Spectra

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dc.contributor.author Abubakari, Ismail
dc.contributor.author Pogrebnaya, Tatiana P.
dc.contributor.author Pogrebnoi, Alexander M.
dc.date.accessioned 2020-03-11T07:14:14Z
dc.date.available 2020-03-11T07:14:14Z
dc.date.issued 2015-10-19
dc.identifier.issn 2376-7308
dc.identifier.uri 10.11648/j.ijctc.20150305.11
dc.identifier.uri http://dspace.nm-aist.ac.tz/handle/123456789/623
dc.description This research article published by Science of Publishing Group, 2015 en_US
dc.description.abstract In 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.iso en en_US
dc.publisher Science Publishing Group en_US
dc.subject Effective Core Potential en_US
dc.subject Ionic Clusters en_US
dc.subject Hybrid Functional en_US
dc.subject Møller–Plesset Perturbation Theory en_US
dc.title Molecular and Ionic Clusters of Rubidium Fluoride: Theoretical Study of Structure and Vibrational Spectra en_US
dc.type Article en_US


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