Theresa Julia Zielinski
Department of Chemistry, Medical Technology, and Physics, Monmouth University, West Long Branch, NJ 07764-1898

George M. Shalhoub
Department of Chemistry, La Salle University, Philadelphia, PA 19141

Abstract
	The goal of this document is to introduce some of the mathematical models that are used to describe vibronic spectra (vibration-electronic spectra) of molecules. After completion of a study of the material presented in this document and the exercises distributed throughout the document, students are expected to be able to describe the relationship between Franck-Condon factors and vibronic spectra, explain the key factors determining the magnitude of the Franck-Condon factors, compute Franck-Condon factors, and construct a vibronic spectrum for a molecule from a knowledge of the wavelength of the electronic transition and the number and the relative intensity of the vibronic peaks. Along the way students are introduced to the idea of using a complete orthonormal set of functions, in this case the harmonic oscillator functions, as a linear combination to represent another function. The final focus of the document is the simulation of spectra in terms of the Franck-Condon factors. The document contains many student exercises and it is highly annotated for the novice Mathcad user. Faculty using this document can easily modify the document to increase student interaction with the mathematical content. Simulation of a UV-vis spectrum.
Mathcad document (fully interactive with Mathcad)
	FranckCondonComputation.mcd
PDF version (non-interactive)
	FranckCondonComputation.pdf
Commentary
	Editor's Commentary
Keywords
	Physical Chemistry, UV-Vis Spectroscopy, Quantum Chemistry, Laboratory Computing
JCE Citation
	Zielinski, T. J.; Shalhoub, G. M. J. Chem. Educ. 1998 75 1192.