Simple Illustration of Partition Theory

ORAL

Abstract

In Partition Theory (PT) [M.H. Cohen and A. Wasserman, J.Phys. Chem. A 2007, 111, 2229], the density of a system is decomposed exactly into a superposition of the densities of its parts through the introduction of a common \textit{partition potential} acting on each of the parts as if they were isolated. In this talk we illustrate PT on a simple one-dimensional model of a heteronuclear diatomic molecule. We show that a sharp definition for the charge of the fragments emerges from PT, and that the ensuing population analysis can be used to study how charge redistributes during dissociation. By studying the preservation of the shapes of the parts as different parameters of the model are varied, we address the issue of transferability of the parts. We find good transferability within the chemically meaningful parameter regime, raising hopes that PT will prove useful in chemical applications.

–

Authors

  • Adam Wasserman

    Department of Chemistry - Purdue University, Purdue University

  • Morrel Cohen

    Department of Physics - Rutgers University, and Department of Chemistry - Princeton University, Department of Chemistry, Princeton University and Department of Physics and Astronomy, Rutgers University

  • Kieron Burke

    University of California, Irvine, Department of Chemistry - UC-Irvine, University of California, Irvine, CA 92697, USA, Department of Chemistry, University of California, Irvine, Department of chemistry and physics, University of California, Irvine

  • Roberto Car

    Department of Chemistry - Princeton University, Department of Chemistry, Princeton University