Hückel Theory I and II©
James M. LoBue
Department of Chemistry
Georgia Southern University
P. O. Box 8064
Statesboro, GA 30460
United States
mail to: jlobue@gasou.edu

The focus of Huckel theory in the chemistry curriculum is usually the determination of the orbitals and energy levels of a conjugated system. Students are then able to learn the basic analysis of a simple orbital problem. Using the linear algebra functions available in Mathcad, it is now possible to describe, almost completely, the process that results in orbitals and levels. All that is lacking is an exploration of the algorithm for matrix diagonalization.

The Huckel I and II Mathcad documents provide a review of, or perhaps an introduction to the Heisenberg formulation of quantum mechanics. Therefore, these pages are geared toward the advanced undergraduate, the beginning graduate student, or even the talented junior chemistry major. Described in Huckel I is an introduction to the method of generating Huckel Theory results along with an introduction to applications like HOMO-LUMO transition energy and the prediction of nucleophilic and electrophilic substitution. Huckel II treats more sophisticated topics like the generation of partial charges, bond orders, and the determination of aromatic character. Since these topics have ab-initio analogs, Huckel I and II provide a "hands-on" introduction to important aspects of computational chemistry as well. The development found in Huckel I and II could easily be extended to molecules with heteroatoms and it is expected that other workers will find further extensions.
Editor's Commentary
Audiences: Upper-Division Undergraduate
Pedagogies: Computer-Based Learning
Domains: Physical Chemistry
Topics: Mathematics / Symbolic Mathematics, MO Theory, Quantum Chemistry, Theoretical Chemistry
File NameDescriptionSoftware TypeSoftware Version
HucI_8.mcd JCE Mathcad 8 Computational Document. Mathcad 8
HucI_2001.mcd JCE Mathcad 2001 Computational Document. Mathcad 2001
HucII_8.mcd JCE Mathcad 8 Computational Document. Mathcad 8
HucII_2001.mcd JCE Mathcad 2001 Computational Document. Mathcad 2001
HucI_2001.PDF Read-Only Document
HucII_2001.PDF Read-Only Document
JCE JCE Subscribers only: name and password or institutional IP number access required.
LoBue, J. M. J. Chem. Educ. 2002, 79, 1378.
Comments to: James LoBue at jlobue@gasou.edu
©Copyright 2002 Journal of Chemical Education