A computational method for the evaluation of dispersion and repulsion contributions to the solvation energy is here presented in a formulation which makes use of a continuous distribution of the solvent, without introducing additional assumptions (e.g., local isotropy in the solvent distribution). The analysis is addressed to compare the relative importance of the various components of the dispersion energy (n = 6, 8, 10) and of the repulsion term, to compare several molecular indicators (molecular surface and volume, number of electrons) which may be put in relation to the dispersion-repulsion energy, and to define simplified computational strategies. The numerical examples refer to saturated hydrocarbons in water, treated with the homogeneous approximation of the distribution function which for this type of solution appears to be acceptable.
|Autori:||FLORIS F; J. TOMASI; J. L. PASCUAL AHUIR|
|Titolo:||Dispersion and repulsion contributions to the solvation energy: refinements to a simple computational model in the continuum approximation|
|Anno del prodotto:||1991|
|Digital Object Identifier (DOI):||10.1002/jcc.540120703|
|Appare nelle tipologie:||1.1 Articolo in rivista|