Visualization of Potential Energy Function Using an Isoenergy Approach and 3D Prototyping

• Autores: Alexander Teplukhin, Dmitri Babikov
• Localización: Journal of chemical education, ISSN 0021-9584, Vol. 92, Nº 2, 2015, págs. 305-309
• Idioma: inglés
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• Resumen

  • In our three-dimensional world, one can plot, see, and comprehend a function of two variables at most, V(x,y). One cannot plot a function of three or more variables. For this reason, visualization of the potential energy function in its full dimensionality is impossible even for the smallest polyatomic molecules, such as triatomics. This creates some barrier to understanding the interaction of atoms in a molecule. It would be beneficial to see all features of the global potential energy function at the same time (which can include deep covalent wells, transition states, shallow van der Waals wells, and reaction channels) without fixing or relaxing some degrees of freedom. In this paper, we review the isoenergy approach that allows visualization of the potential energy function of a triatomic molecule in its full dimensionality in 3D space as a volume, not as a surface. Also, we propose the use of 3D-printing capabilities to create plastic models of such isoenergy objects that can be taken into hands and inspected in detail from any perspective.