JCE
Energies and Wavefunctions for Several One-Dimensional Potentials©
Ricardo Metz
Department of Chemistry
Lederle GRT
University of Massachusetts
Amherst, MA 01003-4510
United States
mail to: rbmetz@chemistry.umass.edu



Abstract
This Mathcad module allows students to calculate energies and wavefunctions for several one-dimensional potentials. Potentials include: Particle in a finite box, Particle in a box with a barrier, Harmonic oscillator, Morse oscillator, and a Double-minimum potential. Students learn how changing the potential affects the wavefunctions and their energies by comparing a particle in a box with a particle in a finite box and comparing harmonic and Morse oscillators. In addition, students explore how barriers affect wavefunction tunneling by looking at two double minima potentials. The potentials used are models for a variety of physical systems, including an O-H stretch vibration and inversion of ammonia. The Schrödinger Equation is solved using a particle in a box basis set and the Variational method. As the approach used is quite general, the module can be readily modified to allow students to calculate wavefunctions and energies of arbitrary one-dimensional potentials. The files are provide here as a zip of several interdependent Mathcad files. The main file is SchEq.mcd. This file contains links to accessory files. You may need to set directory locations in this file in order for the links to work.
Commentary
Editor's Commentary
Keywords
Audiences: Upper-Division Undergraduate, Graduate Education / Research
Pedagogies: Computer-Based Learning
Domains: Physical Chemistry
Topics: Atomic Properties / Structure, Computational Chemistry, Mathematics / Symbolic Mathematics, Quantum Chemistry
Documents
File NameDescriptionSoftware TypeSoftware Version
SchEqMC2000.zip JCE Requires Mathcad2000 or higher Mathcad 2000
SchEqMC2001i.zip JCE requires Mathcad 2001i or higher Mathcad 2001i
SchEqAcrobat.zip Archive of Read-Only Documents
JCE JCE Subscribers only: name and password or institutional IP number access required.
Citations
Metz, Ricardo J. Chem. Educ. 2004, 81, 157.
Comments to: Ricardo Metz rbmetz@chemistry.umass.edu
©Copyright 2004 Journal of Chemical Education