Chem 380.37 Lecture Notes 21

B 2 002 106 3486 3 solvent e ffects continuum s

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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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