Quantum Stress Focusing in Descriptive Chemistry

Details Quantum Stress Focusing in Descriptive Chemistry Quantum Stress Focusing in Descriptive Chemistry

2008-01-14

arxiv.org/abs/0801.2117v1

Physics

Condensed Matter

Materials Science

5 pages, 2 figures

Scientific paper

10.1103/PhysRevLett.100.206405

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.

Affiliated with

Also associated with

No associations

Rating

Quantum Stress Focusing in Descriptive Chemistry 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 Quantum Stress Focusing in Descriptive Chemistry, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Quantum Stress Focusing in Descriptive Chemistry will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-634658