Quantized Hydration Energies of Ions and Structure of Hydration Shell from the Experimental Gas-Phase Data

2008 ◽  
Vol 112 (17) ◽  
pp. 5393-5402 ◽  
Author(s):  
Jiří Rais ◽  
Tatsuhiro Okada
Keyword(s):  
Gas Phase ◽  
Hydration Shell ◽  
Hydration Energies ◽  
Phase Data

The vibrational force field of diazirine from gas phase data and from ab initio calculations

1994 ◽  
Vol 320 ◽  
pp. 107-123 ◽  
Author(s):  
Brenda P. Winnewisser ◽  
Alberto Gambi ◽  
Manfred Winnewisser
Keyword(s):  
Force Field ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Gas Phase ◽  
Phase Data

scholarly journals Identification of ion pairs in solution by IR spectroscopy: crucial contributions of gas phase data and simulations

2019 ◽  
Vol 21 (24) ◽  
pp. 12798-12805 ◽  
Author(s):  
Sana Habka ◽  
Thibaut Very ◽  
Jeremy Donon ◽  
Vanesa Vaquero-Vara ◽  
Benjamin Tardivel ◽  
...  
Keyword(s):  
Ir Spectroscopy ◽  
Gas Phase ◽  
Ion Pairs ◽  
Phase Data

Ion pairs between sodium and acetate are evidenced by IR spectroscopy in solution with the help of gas phase data and simulations.

The first twenty-eight gas-phase proton hydration energies

1991 ◽  
Vol 182 (3-4) ◽  
pp. 363-370 ◽  
Author(s):  
Thomas F. Magnera ◽  
Donald E. David ◽  
Josef Michl
Keyword(s):  
Gas Phase ◽  
Hydration Energies

Computational Determination of Heats of Formation of Energetic Compounds

1995 ◽  
Vol 418 ◽  
Author(s):  
Peter Politzer ◽  
Jane S. Murray ◽  
M. Edward Grice
Keyword(s):  
Gas Phase ◽  
Density Functional ◽  
Functional Group ◽  
Solid Phase ◽  
Heats Of Formation ◽  
Energetic Compounds ◽  
Phase Data ◽  
Heats Of Vaporization ◽  
Group Effects

AbstractA recently-developed density functional procedure for computing gas phase heats of formation is briefly described and results for several categories of energetic compounds are summarized and discussed. Liquid and solid phase values can be obtained by combining the gas phase data with heats of vaporization and sublimation estimated by means of other relationships. Some observed functional group effects upon heats of formation are noted.

An amorphous-to-amorphous transition in Ni–Zr–B alloys as probed by hydrogen storage

1988 ◽  
Vol 3 (6) ◽  
pp. 1349-1354
Author(s):  
J. H. Harris ◽  
W. A. Curtin
Keyword(s):  
Hydrogen Storage ◽  
Gas Phase ◽  
Hydrogen Absorption ◽  
Structural Transition ◽  
Alloy System ◽  
Absorption Properties ◽  
Amorphous Phases ◽  
Phase Data ◽  
A Site ◽  
Storage Properties

The hydrogen occupation characteristics of the ternary amorphous alloy system Ni–Zr–B are investigated using gas-phase and electrochemical hydrogen-absorption techniques. Boron concentrations of as little as 1% are observed to cause large changes in the hydrogen storage properties relative to the binary Ni–Zr. Generalizations of a site statistical model, which accurately accounted for H storage in thebinary Ni–Zr and is based on tetrahedral interstitial hydrogen sites, cannot account for the hydrogen absorption properties of the boron-containing alloys, suggesting a structural transition between two amorphous phases induced by only 1% boron. A simple model in which the new amorphous phase stores H in higher-coordinated interstitial sites is shown to be consistent with the electrochemical and gas-phase 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.

Structures, binding energies, and thermodynamic functions of NH4+, NH3•+, and their H2O complexes

1993 ◽  
Vol 71 (9) ◽  
pp. 1368-1377 ◽  
Author(s):  
David A. Armstrong ◽  
Arvi Rauk ◽  
Dake Yu
Keyword(s):  
Experimental Data ◽  
Gas Phase ◽  
Thermodynamic Functions ◽  
Hydration Shell ◽  
Binding Energies ◽  
Basis Set ◽  
Free Energies ◽  
Hydrated Complexes ◽  
Optimized Geometries ◽  
First Hydration Shell

Ab initio calculations are performed for [Formula: see text] and [Formula: see text] complexes for n = 0–5. For n = 0 and 1, the geometries of the complexes are optimized at the HF/6-31 + G* and MP2/6-31 + G* levels, and the energies are evaluated at the G2 level. For n = 2–5, the geometry optimizations and frequency calculations are carried out at the HF/6-31 + G* level, and the MP2/6-31 + G* energies are calculated at the HF optimized geometries. Basis set superposition errors are corrected by the Boys–Bernardi scheme at the HF/6-31 + G* level. The gas phase thermodynamic properties [Formula: see text] are evaluated as functions of temperature using standard statistical methods. Based on the calculated binding energies and the thermodynamic functions, the incremental changes in enthalpies and free energies, ΔHn and ΔGn, for the gas phase equilibria (H2O)n−1 M+ + H2O → (H2O)nM+ for M+ = NH4+ and NH3•+, are evaluated in comparison with the experimental data for [Formula: see text] the present results suggest conformations for the hydrated complexes observed in the experiments. The total free energy change for filling the first hydration shell is significantly more negative for NH3•+ than for NH4+.

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