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Two-Dimensional Atomic and Molecular Orbital Displays Using Mathematica

R. Cooper
J. Casanova
Journal / Anthology

Journal of Chemical Education
Year: 1991
Volume: 68
Issue: 6
Page range: 487-488

The powerful new mathematics application Mathemaica evokes a challenge to develop applications to chemically significant problems. One of the common topics discussed in undergraduate instruction that lends itself to calculation with Mathematica is the display of shapes of atomic and molecular orbital wave functions (5). We have prepared a set of instructions within Mathematica (called a "package") that permit computation and display of atomic and molecular orbital wave function contour diagrams. The package, entitled Orbitals.m, is intended for use with Mathematica on the Macintosh microcomputer.

*Applied Mathematics > Visualization
*Science > Chemistry