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