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A Spreadsheet Template for Quantum Mechanical Wavepacket Propagation

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David K. Hoffman

Department of Chemistry and Ames Laboratory, Iowa State University, Ames, IA 50011

John C. Hansen

Chemistry Department, Southwest State University, Marshall, MN 56258

Donald J. Kouri

Departments of Chemistry and Physics, University of Houston, Houston, TX 77204-5641

J. Chem. Educ., 1997, 74 (3), p 335

DOI: 10.1021/ed074p335

Publication Date (Web): March 1, 1997

Abstract

A spreadsheet template has been developed which can propagate a one-dimensional quantum mechanical wave function through a specified time-step. Repeated propagation results in a sequence of graphs which can be interpreted as "frames" of a movie. The wave function is represented by a set of its values on an evenly spaced grid. The initial state and the potential energy function may be set by the user. The spreadsheet calculation uses a recently developed method based upon distributed approximating functionals (DAFs). Although the template has been prepared on Microsoft Excel for the Macintosh, the method should be readily portable to any commonly-used spreadsheet program. The template is used to demonstrate wavepacket motion in a harmonic potential. Subsequent publications will focus on using the methodology to demonstrate other important quantum phenomena in an educational setting.

Keywords (Audience):

Second-Year Undergraduate

Keywords (Domain):

Physical Chemistry

Keywords (Pedagogy):

Computer-Based Learning

Keywords (Subject):

Quantum Chemistry

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