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  Home > JCE Print > Journal of Chemical Education > Issues > 2001  > June  >
Information • Textbooks • Media • Resources
Spektri-Sim: Interactive Simulation and Analysis of the Infrared Spectra of Diatomic Molecules
Eric D. Glendening and Jarno M. Kansanaho
Department of Chemistry, Indiana State University, Terre Haute, IN 47809
Cover
June 2001
Vol. 78 No. 6
p. 824
Abstract
We have developed Spektri-Sim, a Windows-based software application designed for simulation and analysis of the infrared spectra of diatomic molecules. It offers an appealing alternative to the spreadsheet-based analysis of such spectra used in many physical chemistry laboratories. Spektri-Sim features a unique, visual approach for evaluating molecular constants in which the user interactively seeks the optimal fit of a simulated spectrum to the experimental spectrum. Using Spektri-Sim forces the user to consider the influence of the molecular constants and temperature on the features of the spectrum (e.g. band origin, rotational splittings, and intensity distribution). The program interface is described and results from student-acquired data are reported. Spektri-Sim is available, free-of-charge, by downloading compressed copies of the installation diskettes from http://carbon.indstate.edu/spektri-sim. The distribution includes the LabVIEW 5.1 Run-Time Engine, documentation (with a tutorial) in PDF format, and sample data for HCl, HBr, and CO. Spektri-Sim has been tested (and performs well) in the Windows 95/98 environment using 133-MHz Pentium or faster processors.
More Information
*  Citation
 Glendening, Eric D.; Kansanaho, Jarno M. J. Chem. Educ. 2001 78 824.
*  Keywords
 Computer Assisted Instruction; IR Spectroscopy; Physical Chemistry
*  History
 Created:
Last Updated:		 May 8, 2001
August 31, 2005
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