Theoretical study of the structure and stability of the Na2Cl+, NaCl 2−, Na3Cl 2+, and Na2Cl 3− ions

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dc.creatorPogrebnaya, Tatiana P.
dc.creatorPogrebnoi, Alexander M.
dc.creatorKudin, Lev S.
dc.date2020-03-11T12:28:04Z
dc.date2020-03-11T12:28:04Z
dc.date2007-11
dc.date.accessioned2022-10-25T09:24:45Z
dc.date.available2022-10-25T09:24:45Z
dc.descriptionThis research article published by Springer Nature Switzerland AG., 2007
dc.descriptionThe geometrical parameters, normal vibration frequencies, and thermochemical characteristics of the Na2Cl+, NaCl 2−, Na3Cl 2+, and Na2Cl 3− ions in saturated vapors over sodium chloride were calculated by the ab initio methods including electron correlation. According to calculations, the Na2Cl+ and NaCl 2− triatomic ions have a linear equilibrium D ∞h configuration. The pentaatomic ions can exist in the form of the D ∞h linear isomer, C 2v planar cyclic isomer, or D 3h bipyramidal isomer. At ∼1000 K the Na3Cl 2+ and Na2Cl 3− ions exist predominantly in the form of the linear isomers. The energies and enthalpies of the ion-molecule reactions involving the above ions were calculated. The formation enthalpy of the ions Δf H 0(0 K) was determined: 230 ± 2 kJ/mol (Na2Cl+), −96 ± 4 kJ/mol (Na2Cl 3−), −616 ± 2 kJ/mol (NaCl 2−), and −935 ± 4 kJ/mol (Na2Cl 3−).
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dc.identifierhttps://doi.org/10.1007/s10947-007-0161-2
dc.identifierhttp://dspace.nm-aist.ac.tz/handle/123456789/636
dc.identifier.urihttp://hdl.handle.net/123456789/95740
dc.languageen
dc.publisherSpringer Nature Switzerland AG.
dc.subjections in vapors over sodium chloride
dc.subjectgeometrical configuration
dc.subjectformation enthalpy of ions
dc.subjectgeometrical parameters
dc.titleTheoretical study of the structure and stability of the Na2Cl+, NaCl 2−, Na3Cl 2+, and Na2Cl 3− ions
dc.typeArticle

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