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Thermodynamic property geometrical characterization

In these approaches the solvent is replaced by a continuous medium, which is characterized by macroscopic properties and which interacts physically with the molecule. From a physical point of view they are rather unrealistic since they introduce a discontinuity between the molecule treated as a microscopic system, and the surroundings. Nervertheless they may be useful in the case of small physical solute-solvent interactions. In this paper, we shall describe a model of this variety which is intended to provide us with rapid, semi-quantitative information on the average geometric and electronic structure of a molecule in solution, and, ultimately, with some thermodynamic data useful for the description of a reaction path in the liquid state. [Pg.187]


See other pages where Thermodynamic property geometrical characterization is mentioned: [Pg.99]    [Pg.18]    [Pg.569]    [Pg.544]    [Pg.181]    [Pg.379]    [Pg.51]    [Pg.255]    [Pg.379]    [Pg.2330]    [Pg.302]    [Pg.102]    [Pg.349]    [Pg.2329]    [Pg.10]    [Pg.5]    [Pg.217]    [Pg.37]    [Pg.129]    [Pg.61]    [Pg.110]    [Pg.267]    [Pg.610]   
See also in sourсe #XX -- [ Pg.331 ]

See also in sourсe #XX -- [ Pg.331 ]




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