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  Home > JCE Print > Journal of Chemical Education > Issues > 2006  > March  >
Research: Science and Education
Energy Contour Plots: Slices through the Potential Energy Surface That Simplify Quantum Mechanical Studies of Reacting Systems
Andrew G. Leach
Department of Chemistry and Biochemistry, University of California, Los Angeles, CA 90095-1569

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

Cover
March 2006
Vol. 83 No. 3
p. 451
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.
Supplement
Instructions to compute and plot the energy contour plots are available.
*  Contents JCE2006p0451W.doc (Microsoft Word)
*  Download
JCE2006p0451W.pdf

JCE2006p0451W.zip
More Information
*  Citation
 Leach, Andrew G.; Goldstein, Elisheva. J. Chem. Educ. 2006 83 451.
*  Keywords
 Computational Chemistry; Computer-Based Learning; Graduate Education / Research; MO Theory; Molecular Modeling; Organic Chemistry; Reactions; Reactive Intermediates; Theoretical Chemistry; Upper-Division Undergraduate
*  History
 Created:
Last Updated:		 1/31/2006
2/9/2006
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