TITLE

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

AUTHOR(S)
Pogrebnaya, T. P.; Pogrebnoi, A. M.; Kudin, L. S.
PUB. DATE
November 2007
SOURCE
Journal of Structural Chemistry;Nov2007, Vol. 48 Issue 6, p987
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
The geometrical parameters, normal vibration frequencies, and thermochemical characteristics of the Na2Cl+, NaCl, Na3Cl, and Na2Cl ions in saturated vapors over sodium chloride were calculated by the ab initio methods including electron correlation. According to calculations, the Na2Cl+ and NaCl triatomic ions have a linear equilibrium D ∞ h configuration. The pentaatomic ions can exist in the form of the D ∞ h linear isomer, C 2 v planar cyclic isomer, or D 3 h bipyramidal isomer. At ∼1000 K the Na3Cl and Na2Cl 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), −616 ± 2 kJ/mol (NaCl), and −935 ± 4 kJ/mol (Na2Cl).
ACCESSION #
30074934

 

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