Solution of the Schrödinger Equation for a Diatomic Oscillator Using Linear Algebra

Zbigniew L. Gasyna
Department of Chemistry, The University of Chicago, Chicago, IL 60637
J. Chem. Educ., 2008, 85 (6), p 845
DOI: 10.1021/ed085p845
Publication Date (Web): June 1, 2008

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.

Keywords (Audience):

Upper-Division Undergraduate

Keywords (Domain):

Laboratory Instruction

Keywords (Pedagogy):

Computer-Based Learning

Keywords (Subject):

Computational Chemistry
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History

  • Received: August 03, 2009

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