This project involves the calculation of the effect of compression on atomic
electronic wavefunctions, densities and energies. The compression is
achieved through a modificarion to the wavefunctions in a numerical
Hartree-Fock-Slater computation based on the Herman&Skillman program of
1963. As an atom is compressed the following trends are observed:
The wavefunctions tend to zero near the compression radius, and are not
well approximated with Slater type function shapes.
The electron density becomes noticably more compact and goes to zero
more sharply than in the free atom.
The energy of the highest electron increases untill it becomes positive
at a certain compression radius, which can then be defined as an
These ionization radii have been calculated for the entire periodic table
and their periodic trends compared very favourably with many other well known
periodic properties of the elements.
The x-ray scattering factors that can be calculated for these compressed
atom electron densities show interesting features at low angles as expected,
but these features quickly become negligable as one goes to heavier atoms.
Example Plots from Compressed Atom Calculations Clicking on an image gives a medium sized blow-up Clicking on a lable gives a large blow-up