JCE Software, 3B2: Numerical Solutions for Schroedinger's Equation

Numerical Solutions for Schröedinger's Equation

Frank Rioux
St. John's University, Collegeville, MN 56321

Note:
This program is out of print, but is available for free download by Journal of Chemical Education subscribers.
Go to the download page.

Four computer programs (or four spreadsheet templates) are used in 25 student exercises that provide an introduction to the numerical approach for solving Schröedinger's equation. The exercises are suitable for use in the traditional physical chemistry sequence. The numerical technique, a modified Numerov finite-difference algorithm, is accessible to undergraduates, easy to program, and reasonably accurate. Combined with the graphics capability of a personal computer, the numerical method provides a powerful pedagogical tool for teaching quantum theory.
The 25 exercises include the landmark cases for which students will be able to find textbook analytical solutions, cases that permit comparisons with the results of perturbation theory or the variation method, and cases where no analytical solution can be obtained. In addition to the standard problems the exercises cover: umbrella inversion of ammonia, hindered internal rotation of ethane, the Lennard-Jones 6-12 potential, alpha-particle decay, the Morse potential, and the quark-antiquark interaction in charmonium.
QuickBASIC programs and the Lotus 1-2-3 templates have been prepared for each exercise. Programs or templates and the accompanying workbook of exercises provide the basis for a laboratory-like supplement to lecture presentations on the fundamentals of quantum theory and its applications in chemistry and physics. The exercises are self-contained, allowing instructors maximum flexibility in adapting the package to a variety of course structures and individual preferences.
Hardware and Software Requirements
Programs in this issue are supplied on 5.25-in. disks and will run under MS-DOS (IBM PC DOS) version 2.1 or later. Numerical Solutions to Schröedinger's Equation requires 512K RAM, one disk drive, and a Color Graphics Adapter (CGA) or compatible graphics adapter for the BASIC programs; the spreadsheet templates can be run on any computer that will run Lotus 1-2-3. (Lotus 1-2-3 requires DOS 3.0 or higher and at least 256K RAM, but the more memory the better. A graphics adapter will also be needed. Lotus 1-2-3 is not supplied--you must have your own copy or purchase one.)

First Published: October 1990
Citation: Rioux, F. . Numerical Solutions for Schröedinger's Equation J. Chem. Educ. Software 3B2
Keywords: Lecture Aid; Computer Room; Physical; Quantum Chemistry

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Last Updated: April 26, 2001
Created: December 3, 1996 Created by: J. L. Holmes
Comments to: jceonline@chem.wisc.edu

© 1997 Division of Chemical Education, Inc., American Chemical Society. All rights reserved.



Numerical Solutions for Schröedinger's Equation
Frank Rioux St. John's University, Collegeville, MN 56321

Note:	This program is out of print, but is available for free download by Journal of Chemical Education subscribers. Go to the download page.

Four computer programs (or four spreadsheet templates) are used in 25 student exercises that provide an introduction to the numerical approach for solving Schröedinger's equation. The exercises are suitable for use in the traditional physical chemistry sequence. The numerical technique, a modified Numerov finite-difference algorithm, is accessible to undergraduates, easy to program, and reasonably accurate. Combined with the graphics capability of a personal computer, the numerical method provides a powerful pedagogical tool for teaching quantum theory. The 25 exercises include the landmark cases for which students will be able to find textbook analytical solutions, cases that permit comparisons with the results of perturbation theory or the variation method, and cases where no analytical solution can be obtained. In addition to the standard problems the exercises cover: umbrella inversion of ammonia, hindered internal rotation of ethane, the Lennard-Jones 6-12 potential, alpha-particle decay, the Morse potential, and the quark-antiquark interaction in charmonium. QuickBASIC programs and the Lotus 1-2-3 templates have been prepared for each exercise. Programs or templates and the accompanying workbook of exercises provide the basis for a laboratory-like supplement to lecture presentations on the fundamentals of quantum theory and its applications in chemistry and physics. The exercises are self-contained, allowing instructors maximum flexibility in adapting the package to a variety of course structures and individual preferences. Hardware and Software Requirements Programs in this issue are supplied on 5.25-in. disks and will run under MS-DOS (IBM PC DOS) version 2.1 or later. Numerical Solutions to Schröedinger's Equation requires 512K RAM, one disk drive, and a Color Graphics Adapter (CGA) or compatible graphics adapter for the BASIC programs; the spreadsheet templates can be run on any computer that will run Lotus 1-2-3. (Lotus 1-2-3 requires DOS 3.0 or higher and at least 256K RAM, but the more memory the better. A graphics adapter will also be needed. Lotus 1-2-3 is not supplied--you must have your own copy or purchase one.)


News \| Issues \| CD-ROM / Video \| Find It! \| Technical Support \| For Authors
JCE Online \| Journal \| Software \| Internet \| Happenings \| About JCE \| Contact JCE

Last Updated: April 26, 2001 Created: December 3, 1996	Created by: J. L. Holmes Comments to: jceonline@chem.wisc.edu

© 1997 Division of Chemical Education, Inc., American Chemical Society. All rights reserved.