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Huckel Theory I and II

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James M. LoBue

Department of Chemistry, Georgia Southern University, Statesboro, GA 30460-08046

J. Chem. Educ., 2002, 79 (11), p 1378

DOI: 10.1021/ed079p1378.2

Publication Date (Web): November 1, 2002

Abstract

These documents provide an introduction to the Heisenberg formulation of quantum mechanics. Huckel I provides an introduction to generating Huckel Theory results along with an introduction to HOMO-LUMO transition energies and the prediction of nucleophilic and electrophilic substitution. Huckel II treats 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.

Keywords (Audience):

Upper-Division Undergraduate

Keywords (Domain):

Physical Chemistry

Keywords (Feature):

Mathcad in the Chemistry Curriculum

Keywords (Pedagogy):

Computer-Based Learning

Keywords (Subject):

Quantum Chemistry

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This article has been cited by 1 ACS Journal articles (1 most recent appear below).

Getting the Weights of Lewis Structures out of Hückel Theory: Hückel–Lewis Configuration Interaction (HL-CI)
Stéphane Humbel
Journal of Chemical Education2007 84 (6), 1056
- Getting the Weights of Lewis Structures out of Hückel Theory: Hückel–Lewis Configuration Interaction (HL-CI)
  Stéphane Humbel
  Journal of Chemical Education2007 84 (6), 1056
  A method to obtain the weights of Lewis structures from Hückel calculations is presented and tested against established ab initio methods. In this article we make use of the fact that the solution of the Schrödinger equation can be written in any base. ...
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