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On the SCF theory of continuum solvent effects representation: Introduction of local dielectric effects
Author(s) -
Contreras Renato,
Aizman Arie
Publication year - 1985
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560270307
Subject(s) - solvation , hamiltonian (control theory) , formalism (music) , solvent effects , dielectric , chemistry , solvent , ion , molecule , computational chemistry , dielectric response , statistical physics , chemical physics , quantum mechanics , physics , mathematics , organic chemistry , mathematical optimization , art , musical , visual arts
The introduction of local dielectric effects within the SCF theory of continuum solvent effects representation is examined at a semiempirical level. The formalism is developed in the frame of the reaction field theory within the effective charge approximation. The solvation free energies of Li + , Na + , F − , and Cl − ions in water were calculated in order to illustrate the reliability of the proposed model. The extension to molecules and molecular ions was performed including a desolvation corrective term related to the specific neighborhood of each atomic center. The results show a qualitative agreement with experimental data. A comment on the solvatonlike models for incorporating the solvent effect into the Hamiltonian is also given.