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Spektri-Sim: Interactive Simulation and Analysis of the Infrared Spectra of Diatomic Molecules

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Eric D. Glendening and Jarno M. Kansanaho

Department of Chemistry, Indiana State University, Terre Haute, IN 47809

J. Chem. Educ., 2001, 78 (6), p 824

DOI: 10.1021/ed078p824

Publication Date (Web): June 1, 2001

Section:

History, Education, and Documentation

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.

Keywords (Audience):

Second-Year Undergraduate

Keywords (Domain):

Physical Chemistry

Keywords (Pedagogy):

Computer-Based Learning

Keywords (Subject):

IR Spectroscopy

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This article has been cited by 2 ACS Journal articles (2 most recent appear below).

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