Using Computational Visualizations of the Charge Density To Guide First-Year Chemistry Students through the Chemical Bond

Abstract

The chemical bond concept is the foundation of the molecular sciences. Therefore, helping students gain a clear physical representation of chemical bonding is necessary for progress in chemistry. Bond Explorer, an activity that utilizes the three-dimensional (3D) plotting functionality of Mathematica, is intended to provide a clear physical picture of electron sharing among atomsi.e., a physical picture of the chemical bond. The app takes advantage of Mathematica's free-to-use CDF Player, removing the high cost often associated with implementing computational activities in the classroom. Through the course of the activity, students visualize the 3D charge density using both fog and contour plots. Students then go on to describe the density differences that characterize various bonding types, i.e., covalent, polar covalent, and ionic. The activity involves both independent and group work and was designed to guide students as they identify key similarities and differences among the charge densities corresponding to various bond types. Preliminary assessment suggests that students who participated in the activity understand bonding and electronegativity more fully than students who did not complete the activity.

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Molecular Dynamics Simulations in First-Semester General Chemistry: Visualizing Gas Particle Motion and Making Connections to Mathematical Gas Law Relationships

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