Physics – Condensed Matter – Other Condensed Matter
Scientific paper
2007-06-05
Physics
Condensed Matter
Other Condensed Matter
8 pages, 8 figures
Scientific paper
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.
Burke Kieron
Cohen Morrel H.
Wasserman Arthur
No associations
LandOfFree
Partition theory: A very simple illustration does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.
If you have personal experience with Partition theory: A very simple illustration, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Partition theory: A very simple illustration will most certainly appreciate the feedback.
Profile ID: LFWR-SCP-O-122785