caa a22 4500 463239326 CHVBK 20180405153308.0 cr unu---uuuuu 170326e20071101xx s 000 0 eng 10.1007/s10947-007-0161-2 doi (NATIONALLICENCE)springer-10.1007/s10947-007-0161-2 Theoretical study of the structure and stability of the Na2Cl+, NaCl 2 − , Na3Cl 2 + , and Na2Cl 3 − ions [Elektronische Daten] [T. Pogrebnaya, A. Pogrebnoi, L. Kudin] The 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 − ). Springer Science+Business Media, Inc., 2007 ions in vapors over sodium chloride nationallicence ab initio calculation nationallicence geometrical configuration nationallicence isomers nationallicence geometrical parameters nationallicence vibrational spectra nationallicence ion molecular reactions nationallicence formation enthalpy of ions nationallicence Pogrebnaya T. Ivanovo Chemical Engineering University, Russia aut Pogrebnoi A. Ivanovo Chemical Engineering University, Russia aut Kudin L. Ivanovo Chemical Engineering University, Russia aut Journal of Structural Chemistry Springer US 48/6(2007-11-01), 987-995 0022-4766 48:6<987 2007 48 10947 https://doi.org/10.1007/s10947-007-0161-2 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s10947-007-0161-2 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Pogrebnaya T. Ivanovo Chemical Engineering University, Russia aut NATIONALLICENCE 700 1- Pogrebnoi A. Ivanovo Chemical Engineering University, Russia aut NATIONALLICENCE 700 1- Kudin L. Ivanovo Chemical Engineering University, Russia aut NATIONALLICENCE 773 0- Journal of Structural Chemistry Springer US 48/6(2007-11-01), 987-995 0022-4766 48:6<987 2007 48 10947 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer