Binding energies hydrates

When the computed do agree with experimental data, as in the case of Zn [211] and [212-214] it appears that an error compensation might have occurred, due to the use of a small basis set that underestimates two-body binding energies. Hydration enthalpies and free energies also are overestimated for mono- and divalent cations, if calculated in simulations with uncorrected two-body potentials. 

The Cr/Si02 catalyst is made by spin-coat impregnation of the flat silica support with a solution of chromic acid in water. Figure 9.25 shows the Cr XPS spectrum of the catalyst after drying. Chromium is present as a hydrated Cr(VI) oxide, with a Cr 2p binding energy characteristic of chromate species, as the reference spectra in the lower half of the figure show. An essential step in the... 

M. Mons, E Piuzzi, I. Dimicoli, A. Zehnacker, and F. Lahmani, Binding energy of hydrogen bonded complexes of the chiral molecule 1 phenylethanol, as studied by 2C R2PI Comparison between diastereoisomeric complexes with butan 2 ol and the singly hydrated complex. Phys. Chem. Chem. Phys. 2, 5065 5070 (2000). 

Fig. 2. Plots testing simple ionic model equations for diatomic molecules in the gas phase, ionic crystals and the hydration of ions. The slopes of the lines coincide with those of the simple theory, see Phillips and Williams. U is the binding energy from free gas ions.

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