Quantum Stress Focusing in Descriptive Chemistry

Physical Review Letters 100, 206405 (2008)

Quantum Stress Focusing in Descriptive Chemistry

J. Tao, G. Vignale, I. V. Tokatly

We show that several important concepts of descriptive chemistry, such as atomic shells, bonding electron pairs, and lone electron pairs, may be described in terms of quantum stress focusing, i.e., the spontaneous formation of high-pressure regions in an electron gas. This description subsumes previous mathematical constructions, such as the Laplacian of the density and the electron localization function, and provides a new tool for visualizing chemical structure. We also show that the full stress tensor, defined as the derivative of the energy with respect to a local deformation, can be easily calculated from density functional theory.

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