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JCE SymMath: Symbolic Mathematics in Chemistry
Theresa Julia Zielinski Monmouth University West Long Branch, NJ 07764-1898
Learning Molecular Geometry and Symmetry through Quantum Computations and Mathcad Exercises by Franklin M. C. Chen, Department of Chemistry, University of Wisconsin–Green Bay, Green Bay, WI 54311-7001;
[email protected] File Names: HOLSymmetry.mcd and HOLSymmetry.pdf Keywords: physical chemistry, symbolic mathematics, upperdivision undergraduate, cheminformatics, quantum chemistry, group theory/symmetry, computer-based instruction Requires Mathcad 2001i or higher.
This Mathcad template is intended to help students learn about molecular geometry and symmetry through calculations based on the coordinate data that are generated from quantum computation software such as HyperChem. Typically, students taking a quantum mechanics class in their junior year have been exposed to vector calculus and matrix algebra. Molecular coordinate data serve as excellent realworld materials for students to appreciate the applications of linear algebra and to refresh their linear algebra skills, especially linear transformations. In working with molecular linear transformations through the document’s hands-on exercises, students will learn about fundamental properties of
174
Journal of Chemical Education
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Methane in Cartesian coordinates as shown in the Mathcad template.
quantum and symmetry operators. By using a series of exercises, students study the mathematics required to perform symmetry operations such as rotation and reflection through a mirror plane. They then apply these techniques by performing the symmetry operations on water, ammonia, methane, and benzene.
Vol. 82 No. 1 January 2005
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