Research Articles

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Browsing Research Articles by Author "Abubakari, Ismail"

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    Molecular and Ionic Clusters of Rubidium Fluoride: Theoretical Study of Structure and Vibrational Spectra
    (Science Publishing Group, 2015-10-19) Abubakari, Ismail; Pogrebnaya, Tatiana P.; Pogrebnoi, Alexander M.
    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)
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    Theoretical Study of Structure and Vibrational Spectra of Molecular and Ionic Clusters Existing in Vapour over Rubidium Chloride
    (Science Publishing Group, 2015-12-22) Abubakari, Ismail; Pogrebnaya, Tatiana P.; Pogrebnoi, Alexander M.
    The geometrical structure and the vibrational spectra of dimer Rb2Cl2, trimer Rb3Cl3, tetramer Rb4Cl4 molecules and heptaatomic Rb4Cl3+, Rb3Cl4– ions were studied. The cluster molecules and ions had been detected in equilibrium vapour over rubidium chloride previously. The quantum chemical calculations by DFT with hybrid functional B3P86 and MP2 methods were performed. The effective core potential with Def2–TZVP (6s4p3d) basis set for rubidium atom and full electron aug–cc–pVTZ (6s5p3d2f) basis set for chlorine atom were used. The equilibrium configuration was confirmed to be rhomb of symmetry D2h for dimer Rb2Cl2, distorted cube (Td) for tetramer Rb4Cl4 and polyhedral (C3v) for heptaatomic ions Rb4Cl3+ and Rb3Cl4–. For the trimer molecule Rb3Cl3 two isomers have been revealed: hexagonal (D3h) and butterfly-shaped (C2v), the latter has lower energy and is proved to be predominant in equilibrium vapour in a broad temperature range.