Partition theory: a very simple illustration.
We illustrate the main features of a recently proposed method based on ensemble density functional theory to divide rigorously a complex molecular system into its parts (J. Phys. Chem. A 2007, 111, 2229). The illustrative system is an analog of the hydrogen molecule for which analytic expressions for the densities of the parts (hydrogen "atoms") are found along with the "partition potential" that enters the theory. While previous formulations of chemical reactivity theory lead to zero, or undefined, values for the chemical hardness of the isolated parts, we demonstrate they can acquire a finite and positive hardness within the present formulation.
Department of Physics and Astronomy, Rutgers University, 126 Frelinghuysen Road, Piscataway, New Jersey 08854, USA.
Morrel H
MH
Cohen
Adam
A
Wasserman
Kieron
K
Burke