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The Potential Energy Surface of ClF3
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Abstract
In developing new projects for the senior level computational chemistry class, ClF3 and its various isomers provide a vehicle for the study of the potential energy surface using ab initio methods complemented by group theory techniques. ClF3 provides an excellent example for upper division chemistry students in tems of understanding and examining the potential energy surface. There are two fundamental steps in describing construction of a theoretical surface. The first involves accurate calculation of all points. The second questions whether the calculated points define a unique surface.
Keywords (Audience):
Upper-Division UndergraduateKeywords (Domain):
Physical ChemistryKeywords (Subject):
Molecular Properties / StructureCiting Articles
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This article has been cited by 3 ACS Journal articles (3 most recent appear below).
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Jason K. PearsonJournal of Chemical Education2007 84 (8), 1323Educating early undergraduate-level students in theoretical and computational chemistry is difficult for a variety of reasons. Often students are left underexposed to the discipline because of a hesitation to add to an already full course syllabus or ...
Energy Contour Plots: Slices through the Potential Energy Surface That Simplify Quantum Mechanical Studies of Reacting Systems
E. Goldstein , Andrew G. LeachJournal of Chemical Education2006 83 (3), 451Energy Contour Plots: Slices through the Potential Energy Surface That Simplify Quantum Mechanical Studies of Reacting Systems
E. Goldstein , Andrew G. LeachJournal of Chemical Education2006 83 (3), 451Plotting 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 ...
Computational Chemistry in the Undergraduate Chemistry Curriculum: Development of a Comprehensive Course Formula
Zbigniew L. Gasyna and Stuart A. RiceJournal of Chemical Education1999 76 (7), 1023Computational Chemistry in the Undergraduate Chemistry Curriculum: Development of a Comprehensive Course Formula
Zbigniew L. Gasyna and Stuart A. RiceJournal of Chemical Education1999 76 (7), 1023The implementation of a course in Computational Chemistry at The University of Chicago is discussed. The course consists of a lecture and laboratory components and encompasses four major topics: Numerical Methods of Analysis, Molecular Mechanics for ...
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- Received: August 03, 2009
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