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Theoretical Study of Structure, Vibration Spectra and Thermodynamic Properties of Cluster Ions in Vapors over Potassium, Rubidium and Cesium Chlorides

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dc.contributor.author Pogrebnaya, Tatiana P.
dc.contributor.author Hishamunda, Jean B.
dc.contributor.author Girabawe, Camille
dc.contributor.author Pogrebnoi, Alexander M.
dc.date.accessioned 2020-03-11T10:39:18Z
dc.date.available 2020-03-11T10:39:18Z
dc.date.issued 2011-10-04
dc.identifier.uri https://doi.org/10.1007/978-90-481-8650-1_21
dc.identifier.uri http://dspace.nm-aist.ac.tz/handle/123456789/632
dc.description This research article published by Springer Nature Switzerland AG., 2011 en_US
dc.description.abstract The geometrical structure, the frequencies of normal vibrations, and the thermodynamic characteristics of tri- and pentaatomic cluster ions M2Cl+, MCl 2 − , M3Cl 2 + , and M2Cl 3 − (M = K, Rb, or Cs) existing in saturated vapors over potassium, rubidium, and cesium chlorides have been calculated by nonempirical methods. According to the calculations, the triatomic ions have a linear equilibrium configuration of D ∞h symmetry. For the pentaatomic ions M3Cl 2 + and M2Cl 3 − , three isomeric forms were considered. The most abundant isomer in saturated vapor was found to be the linear one (D ∞h) for K3Cl 2 + , Rb3Cl 2 + , K2Cl 3 − , Rb2Cl 3 − and Cs2Cl 3 − , and the angular V-shaped (C 2v) for Cs3Cl 2 + . The concentration of the other two isomers, cyclic and bipyramidal, is negligible. The energies and enthalpies of dissociation of the ions have been found. The enthalpies of formation of the ions, Δf H°(0 K) in kJ/mol, were obtained: 116 ± 3 (K2Cl+), −623 ± 3 (KCl 2 − ), −228 ± 7 (K3Cl 2 + ), −971 ± 6 (K2Cl 3 − ), 91 ± 3 (Rb2Cl+), −620 ± 3 (RbCl 2 − ), −256 ± 5 (Rb3Cl 2 + ), −967 ± 4 (Rb2Cl 3 − ), 51 ± 4 (Cs2Cl+), −622 ± 3 (CsCl 2 − ), −301 ± 8 (Cs3Cl 2 + ), −975 ± 6 (Cs2Cl 3 − ). en_US
dc.language.iso en en_US
dc.publisher Springer Nature Switzerland AG. en_US
dc.subject Isomerization Reaction en_US
dc.subject Cesium Chloride en_US
dc.subject Alkali Metal Halide en_US
dc.subject Alkali Metal Chloride en_US
dc.subject Mass Spectrometric Investigation en_US
dc.title Theoretical Study of Structure, Vibration Spectra and Thermodynamic Properties of Cluster Ions in Vapors over Potassium, Rubidium and Cesium Chlorides en_US
dc.type Article en_US


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