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Dispersion and repulsion contributions to the solvation energy: Refinements to a simple computational model in the continuum approximation
Author(s) -
Floris F. M.,
Tomasi J.,
Ahuir J. L. Pascual
Publication year - 1991
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540120703
Subject(s) - solvation , isotropy , dispersion (optics) , statistical physics , distribution function , simple (philosophy) , chemistry , london dispersion force , computational chemistry , thermodynamics , physics , molecule , quantum mechanics , van der waals force , philosophy , epistemology
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.