Graphing Orbitals in Three Dimensions with Rotatable Density Plots©
Louis Kijewski
Department of Chemistry, Medical Technology, and Physics
Monmouth University
400 Cedar Avenue
West Long Branch, NJ 07764
United States
mail to: kijewski@monmouth.edu

Many papers and books show graphs of hydrogen orbitals using plots of R(r) vs. r, Q(q) vs. q, and F(f) vs. f. These graphs may be made by anyone with access to Excel. Contour maps of isodensity is another way of showing orbitals, especially for molecules. Math software packages like MATHCAD and MAPLE enable students to make rotatable three-dimensional (3d) graphs of the density per solid angle | Q(q)|2 |F(f)|2 of hydrogen-like atomic orbitals as a function of q and f ( see reference 1). The work herein shows how to produce rotatable 3d density plots of orbitals which also include radial dependence |R(r)| 2.

1. Orbital Graphing by Mark Ellison, JCE Symbolic Mathematics Documents, January, 2004.
2. General Chemistry, an Integrated Approach by Hill & Petrucci, third edition, 2002 Prentice -Hall
3. The Wave Mechanics of Atoms, Molecules and Ions by Schutte, St. Martin's Press, 1968

Editor's Commentary
Audiences: Upper-Division Undergraduate, Graduate Education / Research
Pedagogies: Computer-Based Learning
Domains: Physical Chemistry
Topics: Mathematics / Symbolic Mathematics, Quantum Chemistry
File NameDescriptionSoftware TypeSoftware Version
DensityPlottingOrbitals.mw JCE Computational Document. Requires Maple 9 or higher. Maple 9
DensityPlottingOrbitals.pdf Read-Only Document
JCE JCE Subscribers only: name and password or institutional IP number access required.
Kijewski, L. J. Chem. Educ. 2007, 84, 1887
Comments to: kijewski@monmouth.edu
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