Abstrakt
The water-dimer thermodynamics is recomputed, combining the dimerization potential-energy change evaluated from the G3 theory (-5.142 kcal/mol, almost equal to the recently observed term) and the an harmonic partition functions from the MP2 = FC/6-3111+ +G** approach. The combined treatment reproduces the observed terms basically within possible experimental errors.
Thus, the calculated thermodynamic characteristics are recommended for wider use and applied to the issue of temperature increase of clustering degree in the saturated steam, confirming the temperature enhancement also in the an harmonic regime and hence pointing out higher-temperature region to spectroscopy interest and also for the water-dimer encapsulations into fullerene cages like (H2O)(2)@C-60 and (H2O)(2)@C-84. The results also have some significance for the atmospheric greenhouse effect.