Water binding energy

Table 8.4. Calculated (Calc.) metal-water binding energies and bond lengths and hydration energies compared with experimental (Expt.) values...

Many previous studies using ab initio, - > >- 3.58 molecular simulations - > >24.2939 and experimental methods,2°-2i.6o-63 jjave reported first shell structures and ion-water binding energies. In the next sections we present DFT results corresponding to the one-dimensional potential energy curve for the interaction ion/water, when the ion interacts with one and with six water molecules. Li, Na Be", Mg, Al" and were considered, and the results compared to previous calculations and experiments. 

Table 4. Equilibrium distances ion-oxygen Rio (A) and ion-water binding energies (at OK,...

Fig. 2.22 Dispersive interactions measured with tetrapyridinium porphyrin TPyP in water binding energies AG [kj/mol, italics], with in-...

Figure 6.18. The adsorption of liquid water on Pd(lll). The Pd-water binding energy on Pd(lll) in the vapor phase is 30 kJ/mol. The Pd-water binding energy for liquid water is reduced to -2.5 kJ/mol. The overall binding energy, however, increases owing to the formation of hydrogen bonds with the aqueous phase[ l.

The experimentally measured water binding energies of nucleotides provide an important set of data required, for instance, to work out the energetics of DNA duplex formation. The Watson-Crick base pair interaction, in solution, is in constant competition with hydration of the individual bases. Thus, the duplex stability depends on the base-base interaction energy relative to the base-water and water-water interaction. Knowing all of the energetic contributions to a complex system such as solvated... 

Experimental and Calculated (B3LYP/6-311++G ) Water Binding Energies for the Four Deprotonated Deoxyribonucleoside 5 -Monophosphates Indicated... 

Fig. 8.36 (a) Distribution of the water binding energy in bulk liquid water and inside the nanotube at 300 K, (b) illustration of the single-file diffusion of water inside a SWNT. (From [14])... 

A comparison of the evolution of the total Gibbs free water binding energies for the HgC10H-(H20) and Hg(0H)2-(H20) clusters is presented in Fig. 10.6. For the HgC10H-(H20) case some interesting aspects can be observed. For instance, the absolute value of the incremental free energy for n = 2 (-1.94 kcal/mol) is nearly... 

Fig. 10.6 Gibbs free water binding energies versus number of water molecules in HgOOH-(H20) black curve) and Hg(0H)2-(H20) red curve) clusters...

At this point it is interesting to analyze the role played by cuadmpole moments on the total water binding energies. In order to do so, we plot in Fig. 10.7 the sum of the squares of all the components of the cuadmpole moments vi. number of water molecules in the HgC10H-(H20) and Hg(0H)2-(H20) clusters. It is found that there is no clear correlation between the magnitude of the cuadmpole moments with... 

The role of dispersion-corrected density functionals could not the assessed since none of the quantum chemistry codes we have access to can deal with mercury-containing systems. However, comparison of the B3PW91 geometries and water binding energies with the MP2 and M06 results for small n suggest that the dispersion corrections to them should actually be small. 

Figure 6.7 QM and ReaxFF water binding energies to HgO [H20] and OH [H20] clusters.

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