English

Quantum Stress Focusing in Descriptive Chemistry

Materials Science 2009-11-13 v1

Abstract

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 {\it 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.

Keywords

Cite

@article{arxiv.0801.2117,
  title  = {Quantum Stress Focusing in Descriptive Chemistry},
  author = {Jianmin Tao and Giovanni Vignale and I. V. Tokatly},
  journal= {arXiv preprint arXiv:0801.2117},
  year   = {2009}
}

Comments

5 pages, 2 figures

R2 v1 2026-06-21T10:02:45.226Z