Current Journal of Applied Science and Technology

Cluster Ions in Vapour over Calcium Dichloride: Theoretical Study of Geometrical Structure and Vibrational Spectra

Ibrahim Moustapher *

Department of Materials, Energy Science and Engineering, The Nelson Mandela African Institution of Science and Technology (NM-AIST), Arusha, Tanzania.

Tatiana P. Pogrebnaya

Department of Materials, Energy Science and Engineering, The Nelson Mandela African Institution of Science and Technology (NM-AIST), Arusha, Tanzania.

Alexander M. Pogrebnoi

Department of Materials, Energy Science and Engineering, The Nelson Mandela African Institution of Science and Technology (NM-AIST), Arusha, Tanzania.

*Author to whom correspondence should be addressed.

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Abstract

Geometrical structure and vibrational spectra for CaCl₃^–, Ca₂Cl₃⁺, Ca₃Cl₅⁺, Ca₄Cl₇⁺, and Ca₅Cl₉⁺ ions have been studied by employing density functional theory and the second order Møller–Plesset perturbation theory. The equilibrium geometrical structures are as follows: the planar D_3h for CaCl₃^–, triple-bridged bipyramid D_3h for Ca₂Cl₃⁺, hexa-bridged bipyramid D_3h for Ca₃Cl₅⁺, polyhedral C_2v for Ca₄Cl₇⁺, and polyhedral D_3h for Ca₅Cl₉⁺. No isomers have been confirmed to exist.

Keywords: Calcium chloride, cluster ions, DFT, MP2, geometrical parameters, fundamental frequencies.

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