JCE Online Journal of Chemical Education
 | Subscriptions  | Software Orders  | Support  | Contributors  | Advertisers  | 

JCE Print

JCE Digital Library

JCE Software

Only@JCE Online

About JCE


  Home > JCE Print > Journal of Chemical Education > Issues > 2003  > May  >
Information, Textbooks, Media, Resources
Mathcad in the Chemistry Curriculum
Visualizing Particle-in-a-Box Wavefunctions Using Mathcad
Edmund L. Tisko
Department of Chemistry, University of Nebraska at Omaha, Omaha, NE 68182

Cover
May 2003
Vol. 80 No. 5
p. 581

Full Text
Using the built-in differential equation solvers and graphical capabilities of Mathcad, students can visualize the wavefunctions of the particle-in-a-box potential. By applying the mathematical requirements of the wavefunction, the particle in a box is seen to have quantized energies. By plotting possible solutions, students are able to visualize the consequences of requiring the wavefunction to be continuous. Also, the step potential and barrier potential can be examined, thus allowing students to see how requiring the wavefunction to be finite results in the quantum mechanical phenomenon of tunneling.

The instructor notes include Mathcad graphics illustrating some of the peculiar features of the simple particle in a box, the step potential, and the double-well barrier potential.

Mathcad plot (in arbitrary units) of wavefunction for quantum number n = 3
Figure 1. Mathcad plot (in arbitrary units) of wavefunction for quantum number n = 3 showing tunneling for the step potential V(x) = 0 at 0 < x < 2 and V(x) = 20 at 2 ≤ x < 4. Z0 is the vector containing the values of x and Z1 is the vector containing the values of the wavefunction at x.
Supplement
Mathcad documents are available at the Only@JCE Online feature Mathcad in the Chemistry Curriculum.
More Information
*  Citation
Tisko, Edmund L. J. Chem. Educ. 2003 80 581.
*  Keywords
Computational Chemistry; Physical Chemistry; Quantum Chemistry; Theoretical Chemistry
*  History
Created:
Last Updated:
March 28, 2003
February 28, 2005
  Home > JCE Print > Journal of Chemical Education > Issues > 2003  > May  > Page 581


Subscriptions

JCE HS CLIC

Our Secondary School editors work hard to distill all the JCE materials to produce a fraction of particular interest to high school teachers. We call it CLIC.


Contributions Welcome
JCE welcomes your submission

Advertisers
In recent years we have worked hard to better match our advertisers with our readers. When shopping for chemistry education materials, visit our advertisers' WWW sites first.

Be An Ambassador
Take JCE along on your outreach missions. Copies of the Journal, guest access to JCE Online, our publications catalog, and more are available for your participants.