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ERIC Number: EJ1062213
Record Type: Journal
Publication Date: 2015-Feb
Pages: 5
Abstractor: As Provided
Reference Count: 22
ISBN: N/A
ISSN: ISSN-0021-9584
Visualization of Potential Energy Function Using an Isoenergy Approach and 3D Prototyping
Teplukhin, Alexander; Babikov, Dmitri
Journal of Chemical Education, v92 n2 p305-309 Feb 2015
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.
Division of Chemical Education, Inc and ACS Publications Division of the American Chemical Society. 1155 Sixteenth Street NW, Washington, DC 20036. Tel: 800-227-5558; Tel: 202-872-4600; e-mail: eic@jce.acs.org; Web site: http://pubs.acs.org/jchemeduc
Publication Type: Journal Articles; Reports - Descriptive
Education Level: Higher Education; Postsecondary Education
Audience: N/A
Language: English
Sponsor: National Science Foundation; US Department of Energy
Authoring Institution: N/A
Identifiers - Location: Wisconsin
Grant or Contract Numbers: NSF 1252486|DE-AC02-05CH11231