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Influence of dispersion forces on the electronic structure of a solvated molecule

✍ Scribed by Daniel Rinaldi; Benedito J. Costa Cabral; Jean-Louis Rivail

Publisher
Elsevier Science
Year
1986
Tongue
English
Weight
405 KB
Volume
125
Category
Article
ISSN
0009-2614

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✦ Synopsis

Equations giving the dispersion contribution

to the free energy of salvation of a molecule in a dielectric continuum are used to establish the SCF equations of the solvated molecule. The electronic structure obtained by mmimizing the overall energy (molecular+ solvation) differs slightly from that obtained when the solute-solvent Interaction is limited to the electrostatic term. The difference is negligible m the case of a strongly polar molecule (N-methylformamide), the role of dispersion being a shght reduction of the polarization by the solvent. In the case of a non-dipolar molecule (methane), the effect of dispersion is of the same order of magnitude as the electrostatic one and increases the polarization.

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