The Electronic Structure of Compressed Atoms



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:
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
Polar Lithium Density Carbon Density Lithium Density
Lithium Scattering Factors Lithium Scattering Surface Carbon Scattering Factors
Lithium Density Surface Uranium Density Uranium Wave Functions


This work is currently being undertaken by Brian Craig Taverner (craig@hobbes.gh.wits.ac.za), towards a PhD in Computational Chemistry, under Prof. Jan Boeyens.