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Orbital Plots Using Gnuplot

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Brian G. Moore

School of Science, Penn State Erie--The Behrend College, Erie, PA 16563-0203

J. Chem. Educ., 2000, 77 (6), p 785

DOI: 10.1021/ed077p785

Publication Date (Web): June 1, 2000

Section:

History, Education, and Documentation

Abstract

The plotting program Gnuplot is freely available, general purpose, easy to use, and available on a variety of platforms. Complex three-dimensional surfaces, including the familiar angular parts of the hydrogen atom orbitals, are easily represented using Gnuplot. Contour plots allow viewing the radial and angular variation of the probability density in an orbital. Examples are given of how Gnuplot is used in an undergraduate physical chemistry class to view familiar atomic orbitals in new ways or to generate views of orbital functions that the student may have not seen before. Gnuplot may also be easily integrated into the environment of a Web page; an example of this is discussed (and is available at http://onsager.bd.psu.edu/~moore/orbitals_gnuplot). The plotting commands are entered with a form and a CGI script is used to run Gnuplot and display the result back to the browser.

Keywords (Audience):

Upper-Division Undergraduate

Keywords (Domain):

Physical Chemistry

Keywords (Feature):

Computer Bulletin Board

Keywords (Pedagogy):

Computer-Based Learning

Keywords (Subject):

Quantum Chemistry

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Orbital Plots Using Gnuplot