VISUALIZING PROPERTIES OF ATOMIC AND MOLECULAR-SYSTEMS

In this article scientific visualization techniques that allow for the interactive computation and display of molecular structures and properties are presented. The electronic properties are computed and displayed using the application visualization system (AVS). By combining the visualization techniques of AVS with an orbital description of molecular systems, a better understanding of the electronic behavior of the systems can be achieved. Molecular properties such as the electrostatic potential and chemical reactivity index (the Fukui function) are computed and mapped onto isodensity displays of the electron density of the system.