Abstract
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.
Highlights
Several alkali metals including rubidium may chemically combine with halogen to form different neutral and ionic clusters which exist in vapours [1,2,3,4,5,6,7,8,9,10]
These clusters are characterized by different geometrical structures, vibrational spectra, and thermodynamic properties which are mostly depend on the number of atoms composing the species [1]
This study aims the investigation of the structure and properties of neutral and heavier ionic clusters of rubidium chloride
Summary
Several alkali metals including rubidium may chemically combine with halogen to form different neutral and ionic clusters which exist in vapours [1,2,3,4,5,6,7,8,9,10] These clusters are characterized by different geometrical structures, vibrational spectra, and thermodynamic properties which are mostly depend on the number of atoms composing the species [1]. The formed clusters possess specific electronic, optical, magnetic and structural properties which make them useful in different technical and scientific applications [2, 3]. These properties are strongly depending on size and composition of the clusters. To investigate the structure and properties of alkali halide clusters, different experimental techniques e.g. high temperature mass spectrometry [12, 13], microwave absorption spectroscopy [14, 15] and molecular beam electric resonance [16] and theoretical methods [1, 17,18,19,20,21] were employed
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