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JCE SymMath: Symbolic Mathematics in Chemistry
Theresa Julia Zielinski Monmouth University West Long Branch, NJ 07764-1898
Finding Molecular Vibrational Frequencies from HCl to SO 2 by Franklin M. C. Chen, Department of Chemistry, University of Wisconsin–Green Bay, Green Bay, WI 54311-7001;
[email protected]. Theresa Julia Zielinski, Department of Chemistry, Medical Technology and Physics, Monmouth University, West Long Branch, NJ, 07764;
[email protected] File Name: VibFreq.mcd and VibFreq.pdf Keywords: Upper-Division Undergraduate; Physical Chemistry; Computer-Based Learning; Chemometrics; Mathematics/ Symbolic Mathematics; Quantum Chemistry; Group Theory/ Symmetry
The symmetric and anti symmetric stretching modes for CO2.
Requires Mathcad 11 or higher
This Mathcad worksheet is intended to help students learn about finding molecular vibrational frequencies through normal mode analysis and numerical solutions for a simple molecule, such as HCl, and more complicated molecules, such as CO2 and SO2. Students will learn various coordinates such as displacement coordinates, internal coordinates, symmetry
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Journal of Chemical Education
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coordinates, and their relationship. Students will also learn how to write sets of differential equations, quadratic terms of potential and kinetic energies using most convenient coordinates. This exercise will help students develop algebraic skills to diagonalize both potential and kinetic energy quadratic terms to find corresponding vibrational frequencies.
Vol. 83 No. 11 November 2006
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