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Unformatted text preview: . Chem. B 2 002, 106, 3486]. 3
Solvent E ffects
Continuum S olvation M ethods
Inclusion of explicit solvent in molecular orbital calculations is difficult due the number of solvent molecules that
has to be included. Therefore, alternative methods have been developed to treat solvent. The most common class of
methods is called continuum solvent methods. In continuum solvent methods, the solvent is treated as a bulk
dielectric material described by its dielectric constant. The solvent can polarize the electron density of the molecule,
but it cannot directly interact with the molecule of interest.
In most continuum solvation methods, the molecule of interest is placed within a cavity, and the cavity is
surrounded by the solvent represented as a structureless dielectric medium with dielectric constant ε (Figure 5). Figure 5. Treatment of solvation effects using continuum solvation method. Some results illustrating solvent effects on infrared carbonyl stretching frequencies are shown in Ta...
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This document was uploaded on 03/04/2014 for the course CHEM 380.37 at Illinois State.
- Fall '13