Browsing Research Articles by Subject "Geometrical structure"
Now showing items 1-4 of 4
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Ionic species in vapour over barium diiodide: Quantum chemical study of structure and thermodynamic properties
(Elsevier B.V., 2017-10-01)The cluster ions Ba2I3+, Ba3I5+ and Ba4I7+ were detected earlier in saturated vapour over barium diiodide using high temperature mass spectrometric technique. In this work the structure and thermodynamic properties of the ... -
Molecular and ionic clusters existing in vapor over cesium chloride: Structure and thermodynamic properties
(Elsevier B.V., 2015-02-16)The properties of neutral molecular Cs2Cl2, Cs3Cl3 and Cs4Cl4 and the positively charged ionic clusters Cs4Cl3+ and Cs5Cl4+ existing in vapor over cesium chloride have been studied. The DFT method with B3LYP5 and B3P86 ... -
Structure and properties of molecular and ionic clusters in vapour over caesium fluoride
(Taylor & Francis Online, 2015-02-11)The properties of neutral molecules Cs2F2, Cs3F3, and Cs4F4, and positive and negative cluster ions Cs2F+, CsF2−, Cs3F2+, Cs2F3−, Cs4F3+, and Cs5F4+ were studied by several of quantum chemical methods implementing density ... -
Supersalts Na2AlX5 (X = F, Cl): Quantum Chemical Study of the Structure, Vibration Spectra and Thermodynamic Properties
(Current Journal of Applied Science and Technology, 2017-06-27)Theoretical investigation, prediction and design of novel supersalts Na2AlX5 (X = F, Cl) have been performed. The formation of the supersalts was considered through association reactions between different building blocks: ...
