COMP 7 |
| The dielectric effect is frequently modeled with macroscopic equations, leading to incongruities at the molecular scale. Gauss's Law, which is exact at the molecular scale, is used to examine electronic polarization. Superposition of polarization is used to separate electronic polarization into pairwise terms. The separation is formal and the terms may not be transferable. The electrostatic field at van der Waals distance from a charge is the vacuum field and there is no dielectric effect, i.e. D=1. The dielectric effect increases with distance until it reaches the bulk value and is constant thereafter. The results are for enthalpy (not free energy), they are only valid for electronic polarization, and polarizability of atoms is assumed to be generally homogeneous. |
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Molecular Mechanics
8:30 AM-11:40 AM, Sunday, August 19, 2007 BCEC -- 161, Oral
Division of Computers in Chemistry |