Molecules fraction that ionize, calculation

Equation (5.10) has the following interpretation in aqueous solution, only some of the CH3COOH molecules are converted into H and CH3CCXD ions. The fraction of molecules that ionize can be calculated, but the calculation is not simple. We will defer such calculations imtil Chapter 16. 

The thesis begins with Section 2, where a brief history about the explicitly correlated approaches is presented. This is followed by Section 3 with general remarks about standard and explicitly correlated coupled-cluster theories. In Section 4, the details about the CCSD(F12) model relevant to the implementation in TuRBOMOLE are presented. The usefulness of the developed tool is illustrated with the application to the problems that are of interest to general chemistry. A very accurate determination of the reactions barrier heights of two CH3+CH4 reactions has been carried out (Section 5) and the atomization energies of 106 medium-size and small molecules were computed and compared with available experimental thermochemical data (Section 6). The ionization potentials and electron affinities of the atoms H, C, N, O and F were obtained and an agreement with the experimental values of the order of a fraction of a meV was reached (Section 7). Within all applications, the CCSD(F12) calculation was only a part of the whole computational procedure. The contributions from various levels of theory were taken into account to provide the final result, that could be successfully compared to the experiment. 

What does this mean First, observe that this simple theory of solubility uses no information about the solvent. The above theoretical calculation is for any solvent. If the solute (NaCl in this case) does not interact with the solvent, then this may be a fair estimate. The reported solubility of NaCl in ethanol at 25°C is 0.00025 mol fraction, 1.7 times the value calculated above. If we wanted to know the solubility of NaCl in gasoline or diesel fuel, with which it would not be expected to interact much, the 0.00014 mol fraction computed in Example 11.13 would be a fair estimate. However, we know that water and NaCl interact strongly. The salt ionizes, the ions solvate with the water molecules. We may think of their interaction as a strong example of type HI (Section 8.4.3) with a calculated activity coefficient of 0.000,14. All of the salts that dissolve to high concentrations in water are similar to NaCl in this behavior. 

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