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Hückel Calculations using Mathematica

E. Healy
Journal / Anthology

Journal of Chemical Education
Year: 1995
Volume: 72
Issue: 6
Page range: A120-A121

Algebraic computer programs such as MathCad and Mathematica have found application in a variety of topics in the undergraduate curriculum. These include, but are not limited to, evaluation of the harmonic oscillator for diatomic molecules (1), calculation of vapor pressures (2) and the graphical display of atomic orbitals (3). This paper describes the use of Mathematica to simplify and elucidate the application of Hückel theory in the calculation of MO energies and orbital coefficients.

*Science > Chemistry