Visualizing the Electronic Structure of Molecules

Indianapolis, IN

The purpose of this study is to examine the structure of molecules using computer visualizations of the Laplacian of the electron density and the Electron Localization Function (ELF). These are both estimates of the probability of finding two electrons with the same spin near each other in a location. They are useful to identify regions with single electron pairs versus metallic regions with many electrons. We model a diatomic oxygen molecule in ABINIT to solve for ground state energy using equations of density functional theory. From this, we obtain estimates of the interatomic distances between the oxygen atoms and the atomization energy of the molecule. We then graph the electron density, the Laplacian of the density and the ELF in multiple two-dimensional planes to obtain visual representations of the molecule, allowing us to view lone electron pairs and compare them to the double bond. We plan to use similar methodologies to examine the properties of molecules with other types of bonds and solids. Our goal is to improve localization measures like the Laplacian that need only knowledge of the density and not of individual orbitals.