Exchange-hole dipole moment and the dispersion interaction.
A simple model is presented in which the instantaneous dipole moment of the exchange hole is used to generate a dispersion interaction between nonoverlapping systems. The model is easy to implement, requiring no electron correlation (in the usual sense) or time dependence, and has been tested on various atomic and molecular pairs. The resulting C6 dispersion coefficients are remarkably accurate.
Becke
Axel D
AD
Department of Chemistry, Queen's University, Kingston, Ontario K7L 3N6, Canada.
Johnson
Erin R
ER