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The Chemical Educator

ISSN: 1430-4171 (electronic version)

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Abstract Volume 11 Issue 5 (2006) pp 306-310

Molecular Dynamics of the Diatomic Molecule as a Harmonic Oscillator

Carl W. David

Department of Chemistry, University of Connecticut Storrs, Connecticut 06269-3060,
Received November 1, 2005. Accepted May 27, 2006.

Published online: 1 October 2006

Abstract. Simulation of the classical motion of a diatomic molecule is carried out using Maple and employing the Fourier transform to ellicit the classical frequency of oscillation. Eschewing blackboxism, the method encourages students to understand what they are doing (from a molecular mechanics point of view) up to but not including discrete Fourier transforms (which are treated as a black box).

Key Words: In the Classroom; physical chemistry; quantum mechanics

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Issue date: October 1, 2006

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