CHED 237 |
A major shortcoming of the local density approximaton (LDA) and generalized gradient approximation (GGA) density functionals (with and without “exact exchange”) is their failure to properly describe long range correlation effects, such as dispersion forces. We present a novel atom-atom pairwise potential function for describing dispersion forces based the interaction of two spherical shells (of radius rs) of polarizable media. The primary deviation from the C6/R6 interaction of two point dipoles is due to the fact that atoms have volume. We will show that the resulting spherical atom potential:
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Undergraduate Research Poster Session
2:30 PM-4:30 PM, Monday, August 20, 2007 BCEC -- Exhibit Hall - B2, Poster
Division of Chemical Education |