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arXiv · 0706.0716

Partition theory: A very simple illustration

Morrel H. Cohen·Adam Wasserman·Kieron Burke
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Abstract

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 [M.H. Cohen and A. Wasserman, J. Phys. Chem. A 111, 2229 (2007)]. 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 "reactivity 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.

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Morrel H. Cohen, Adam Wasserman, Kieron Burke. 2007-06-05. Partition theory: A very simple illustration. https://doi.org/10.1021/jp0743370

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