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  Home > JCE Print > Journal of Chemical Education > Issues > 2007  > June  >
Research: Science and Education
Getting the Weights of Lewis Structures out of Hückel Theory: Hückel–Lewis Configuration Interaction (HL-CI)
Stéphane Humbel
UMR 6180 Chirotechnologies, Catalyse et Biocatalyse, CNRS/Université Paul Cézanne (Aix-Marseille III), Campus St Jérôme Case A 62, 13397 Marseille Cedex 20, France
Cover
June 2007
Vol. 84 No. 6
p. 1056
Abstract
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. When the Hückel solution is written in the base of two Lewis structures (resonance contributors), the off-diagonal term of the corresponding Hamiltonian matrix is easily obtained and can be used to calculate the weights of each resonance contributor. This simple method creates an additional link between Hückel theory and the usual organic chemistry concepts such as Lewis structures and resonance. Because the Lewis structures can be considered as configurations, the method can be used to exemplify configuration interaction (CI) concepts with meaningful configurations, hence the name “Hückel-Lewis CI” (HL-CI).
More Information
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Citation
Humbel, Stéphane. J. Chem. Educ. 2007, 84, 1056.
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Keywords
Computational Chemistry; Graduate Education / Research; Lewis Structures; Organic Chemistry; Physical Chemistry; Quantum Chemistry; Resonance Theory; Second-Year Undergraduate; Theoretical Chemistry; Upper-Division Undergraduate; Valence Bond Theory
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History
Created:
Last Updated:
4/24/2007
5/3/2007
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