The Mathematica software package provides a range of tools for working with atomic and molecular systems. The symbolic tools include orthogonal polynomials and Clebsch–Gordan coefficients, while the graphical capabilities cover polar plots, spherical plots, density plots, contour plots in two and three dimensions, and animation. In this article, these tools are applied to the manipulation and visualization of atomic orbitals, with one example of molecular orbitals. © 1995 American Institute of Physics.

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