Learning Molecular Geometry and Symmetry through Quantum Computations and Mathcad Exercises
Franklin M. C. Chen
Department of Chemistry, University of Wisconsin–Green Bay, Green Bay, WI 54311-7001
Abstract
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More Information: Keywords, JCE Citation
Abstract
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 real-world 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 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.
Downloads
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Document link |
Document type |
Download Info |
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HOLSymmetry.mcd |
Mathcad 2001 |
201 KB |
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Fully interactive with Mathcad 2001i or Mathcad 8
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HOLSymmetry.pdf |
Acrobat.pdf |
275 KB |
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Non-interactive derived from Mathcad 2001i files above. |
JCE Subscribers only: Institutional IP number access or name and password required
Commentary
Editor's Commentary
Other Information
KeywordsComputer-Based Instruction; Physical Chemistry; Quantum Chemistry; Cheminfomatics; Group Theory/Symmetry; Symbolic Mathematics; Upper Division Undergraduate JCE Citation
Chen, Franklin M. C. J. Chem. Educ. 2005, 82, 174.
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