The potential energy surface (PES) is an abstract concept in physical chemistry that requires a good spatial thinking. Even for simple triatomic systems, which have only three vibrational degrees of freedom, its comprehension might be a challenging task, especially for students who start learning chemistry. In our day-to-day life we use a two-dimensional medium, such as paper or monitor display, to visualize potential energy functions of three variables, and it is very common to fix or relax one coordinate to reduce the dimensionality down from three to two. In the present work we introduce a new methodology to visualize PES of a triatomic system. The method consists of generating an isosurface of the potential energy function followed by 3D-printing of that surface. With this alternative method of presentation, the potential energy wells look like chambers, while the transition state regions look like narrow passages or bottlenecks between them, all in 3D space; reaction channels look like tunnels. We provide a short MATLAB script for generating a 3D-printer-ready file from user-supplied PES data and demonstrate the method on ozone (O3) PES, see Figure 1. Please see our paper for more details [J. Chem. Educ., 92 (2), 305 (2015)]. The approach brings a new level of hands-on learning to the classroom and is quite inexpensive, because of the small amount of material used for 3D-printing.

Visualization of potential energy function using an isoenergy approach and 3D prototyping

2019 Fall National Meeting

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