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Calculation of the Thermodynamic Characteristics of Ions in Vapor over Sodium Fluoride

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dc.contributor.author Pogrebnaya, Tatiana P.
dc.contributor.author Pogrebnoi, Tatiana P.
dc.contributor.author Kudin, Lev S.
dc.date.accessioned 2020-03-11T11:44:16Z
dc.date.available 2020-03-11T11:44:16Z
dc.date.issued 2008-01
dc.identifier.uri https://doi.org/10.1134/S0036024408010111
dc.identifier.uri http://dspace.nm-aist.ac.tz/handle/123456789/635
dc.description This research article published Springer Nature Switzerland AG.,2008 en_US
dc.description.abstract The geometric parameters, normal vibration frequencies, and thermochemical characteristics of the ions present in vapor over sodium fluoride, Na2F+, Na3F 2+, NaF 2−, and Na2F 3−, were calculated ab initio by the Hartree-Fock method and taking into account electron correlation. The main equilibrium configuration of all ions was found to be the linear configuration of D ∞h symmetry. Pentaatomic ions could also exist as two isomers, planar cyclic of C 2v symmetry and bipyramidal of D 3h symmetry. Their energies were higher than that of the D ∞h isomers, and their contents in vapor were negligibly low. The energies and enthalpies of dissociation of the ions with the elimination of the NaF molecule were calculated. The enthalpies of formation of the ions were obtained. en_US
dc.language.iso en en_US
dc.publisher Springer Nature Switzerland AG. en_US
dc.subject Stretch Vibration Frequency en_US
dc.subject Reduce Gibbs Energy en_US
dc.subject Normal Vibration Frequency en_US
dc.title Calculation of the Thermodynamic Characteristics of Ions in Vapor over Sodium Fluoride en_US
dc.type Article en_US


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