A Python Program for Solving Schrödinger’s Equation in Undergraduate Physical Chemistry

In undergraduate physical chemistry, Schrödinger’s equation is solved for a variety of cases. In doing so, the energies and wave functions of the system can be interpreted to provide connections with the physical system being studied. Solving this equation by hand for a one-dimensional system is a...

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Bibliographic Details
Published in:Journal of chemical education 2017-06, Vol.94 (6), p.813-815
Main Authors: Srnec, Matthew N, Upadhyay, Shiv, Madura, Jeffry D
Format: Article
Language:English
Subjects:
Chemistry
College Science
Energy
Equations (Mathematics)
Mathematical Models
Physics
Programming
Programming Languages
Quantum Mechanics
Science Instruction
Scientific Concepts
Undergraduate Students
Undergraduate Study
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Summary:In undergraduate physical chemistry, Schrödinger’s equation is solved for a variety of cases. In doing so, the energies and wave functions of the system can be interpreted to provide connections with the physical system being studied. Solving this equation by hand for a one-dimensional system is a manageable task, but it becomes time-consuming once students aim to make various changes and investigate the impact of those changes on the results. To address this challenge, numerical methods, such as the shooting and linear finite-difference methods, have been utilized to quickly solve Schrödinger’s equation. In this technology report, we use the Python programming environment and the three-point finite-difference numerical method to find the solutions and plot the results (wave functions or probability densities) for a particle in an infinite, finite, double finite, harmonic, Morse, or Kronig–Penney finite potential energy well. We believe that this technology report will educate undergraduates on the basic tools of computer programming, data analysis, and making connections between mathematical models and the physical systems with which they are associated.
ISSN:0021-9584
1938-1328
DOI:10.1021/acs.jchemed.7b00003