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
Downloads
Commentary
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
Interactive Versions (fully interactive with program version listed)
Non-interactive versions (PDF)
Supplements
 JCE Subscribers only: Institutional IP number access or name and password required
Commentary
 Editor's Commentary
Other Information
Keywords
Domain: Physical Chemistry; Pedagogy: Computer-Based Learning; Topics: Group Theory / Symmetry; Mathematics / Symbolic Mathematics; Quantum Chemistry;
JCE Citation
Chen, F. M. C. J. Chem. Educ. 2005, 82, 174. |
