Atomic radii from electron densities.

Extraction of the Proton and Electron Radii from Characteristic Atomic Lines and Entropy Principles

We determine the proton and electron radii by analyzing constructive resonances at minimum entropy for elements with atomic number Z ≥ 11.We note that those radii can be derived from entropy principles and published photoelectric cross sections data from the National Institute of Standards and Technology (NIST). A resonance region with optimal constructive interference is given by a principal w...

Modified Quantum-Statistical Calculations for Atomic Electron Densities

Numerical computation of critical properties and atomic basins from three-dimensional grid electron densities

InteGriTy is a software package that performs topological analysis following the AIM (atoms in molecules) approach on electron densities given on threedimensional grids. Tricubic interpolation is used to obtain the density, its gradient and the Hessian matrix at any required position. Critical points and integrated atomic properties have been derived from theoretical densities calculated for th...

Number Theory and Atomic Densities

Upper bounds to atomic electron densities in position and momentum spaces

Modified functions r−αρ(r) and p−β (p) of the spherically averaged electron densities ρ(r) in position space and (p) in momentum space are found to be convex (i.e., the second derivatives are nonnegative everywhere) for all the 103 ground-state atoms from hydrogen (atomic number Z = 1) to lawrencium (Z = 103), if the parameters are chosen to be α 0.6 and β 1.4. The convex property of r−αρ(r) an...