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Theoretical Study of Structure and Vibrational Spectra of Molecular and Ionic Clusters Existing in Vapour over Rubidium Chloride
American Journal of Applied Chemistry
Volume 3, Issue 6, December 2015, Pages: 224-231
Received: Oct. 19, 2015; Accepted: Oct. 27, 2015; Published: Dec. 22, 2015
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Ismail Abubakari, The Nelson Mandela African Institution of Science and Technology (NM–AIST), Arusha, Tanzania; Dept. of Materials, Energy Science and Engineering, The NM–AIST, Arusha, Tanzania
Tatiana Pogrebnaya, The Nelson Mandela African Institution of Science and Technology (NM–AIST), Arusha, Tanzania; Dept. of Materials, Energy Science and Engineering, The NM–AIST, Arusha, Tanzania
Alexander Pogrebnoi, The Nelson Mandela African Institution of Science and Technology (NM–AIST), Arusha, Tanzania; Dept. of Materials, Energy Science and Engineering, The NM–AIST, Arusha, Tanzania
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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.
Ionic and Molecular Clusters, Rubidium Chloride, Geometrical Structure, Vibrational Spectra, DFT, MP2, Isomers
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Ismail Abubakari, Tatiana Pogrebnaya, Alexander Pogrebnoi, Theoretical Study of Structure and Vibrational Spectra of Molecular and Ionic Clusters Existing in Vapour over Rubidium Chloride, American Journal of Applied Chemistry. Vol. 3, No. 6, 2015, pp. 224-231. doi: 10.11648/j.ajac.20150306.18
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