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  Home > JCE Print > Journal of Chemical Education > Issues > 2008  > June  >
In the Laboratory
Solution of the Schrödinger Equation for a Diatomic Oscillator Using Linear Algebra
An Undergraduate Computational Experiment
Zbigniew L. Gasyna
Department of Chemistry, The University of Chicago, Chicago, IL 60637
Cover
June 2008
Vol. 85 No. 6
p. 845
Abstract
Computational experiment is proposed in which a linear algebra method is applied to the solution of the Schrödinger equation for a diatomic oscillator. Calculations of the vibration–rotation spectrum for the HCl molecule are presented and the results show excellent agreement with experimental data.
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Citation
Gasyna, Zbigniew L. J. Chem. Educ. 2008, 85, 845.
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Keywords
Computational Chemistry; Computer-Based Learning; Gases; IR Spectroscopy; Laboratory Instruction; Physical Chemistry; Quantum Chemistry; Upper-Division Undergraduate
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History
Created:
Last Updated:
5/5/2008
5/7/2008
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