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Article

Energy Contour Plots: Slices through the Potential Energy Surface That Simplify Quantum Mechanical Studies of Reacting Systems

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E. Goldstein

Department of Chemistry, California State Polytechnic University at Pomona, Pomona, CA 91768

Andrew G. Leach

Department of Chemistry and Biochemistry, University of California, Los Angeles, CA 90095-1569

J. Chem. Educ., 2006, 83 (3), p 451

DOI: 10.1021/ed083p451

Publication Date (Web): March 1, 2006

Abstract

Plotting how the computed energy changes as one or two internal coordinates are varied while retaining a similar atomic arrangement simplifies the potential energy surface. This simplification makes it possible for students to reliably apply theoretical methods to a reaction of interest. Cycloaddition reactions are particularly amenable to such studies because the two interatomic distances corresponding to the two bonds that form during the reaction naturally dominate the actual reaction coordinate. Energy contour plots provide an overview of what a particular level of theory predicts and the geometries generated during the calculations can be used as the starting point of subsequent full geometry optimizations. These optimizations will be faster and the resulting structures will be well characterized thanks to the energy contour plot. These plots also provide effective means for communicating these computational studies.