scholarly journals An Organized Collection of Theoretical Gas-Phase Geometric, Spectroscopic, and Thermochemical Data of Oxygenated Hydrocarbons, CxHyOz (x, y = 1, 2; z = 1–8), of Relevance to Atmospheric, Astrochemical, and Combustion Sciences

2020 ◽  
Vol 49 (2) ◽  
pp. 023102 ◽  
Author(s):  
John M. Simmie ◽  
Judith Würmel
Keyword(s):  
Gas Phase ◽  
Thermochemical Data ◽  
Oxygenated Hydrocarbons

Ab initio calculation of the thermochemical data on the H3O++H2O=H5O+2 gas‐phase clustering

1984 ◽  
Vol 80 (4) ◽  
pp. 1576-1578 ◽  
Author(s):  
Shinichi Yamabe ◽  
Tsutomu Minato ◽  
Kimihiko Hirao
Keyword(s):  
Ab Initio ◽  
Gas Phase ◽  
Ab Initio Calculation ◽  
Thermochemical Data

Hydration of CN−, NO2−, NO3−, and OH− in the Gas Phase

1971 ◽  
Vol 49 (20) ◽  
pp. 3308-3314 ◽  
Author(s):  
J. D. Payzant ◽  
R. Yamdagni ◽  
P. Kebarle
Keyword(s):  
Temperature Dependence ◽  
Gas Phase ◽  
Bond Dissociation Energy ◽  
Dissociation Energy ◽  
Linear Correlation ◽  
Equilibrium Constants ◽  
Negative Ions ◽  
Thermochemical Data ◽  
Electron Affinities ◽  
Hydration Energies

By measuring the A−(H2O)n−1 + H2O = A−(H2O)n equilibria in the gas phase and their temperature dependence, the equilibrium constants and ΔHn, n–1 and ΔSn, n–1 for some of the hydrates of NO2−, NO3−, CN−, and OH− were determined. Available thermochemical data are used for the evaluation of the total heats of hydration of the above ions. The total heats of hydration were then compared with the ΔH1,0. Relative to the total hydration energies the ΔH1,0 of the above ions were found larger than the ΔH1,0 of the halide ions.An approximate linear correlation was found to exist between ΔH1,0 of negative ions and the heterolytic bond dissociation energy D(A−–H+). With this relationship independent estimates for the electron affinities of NO2 and NO3 could be obtained.The ΔHn, n–1 of OH− were found in essential agreement with earlier measurements from this laboratory and in disagreements with recent measurements (Friedman) which gave much higher values.

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