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Getting the Weights of Lewis Structures out of Hückel Theory: Hückel–Lewis Configuration Interaction (HL-CI)

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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

J. Chem. Educ., 2007, 84 (6), p 1056

DOI: 10.1021/ed084p1056

Publication Date (Web): June 1, 2007

Section:

History, Education, and Documentation

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).

See correction.

Keywords (Audience):

Graduate Education / Research

Keywords (Domain):

Physical Chemistry

Keywords (Subject):

Computational Chemistry

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

Hückel-Lewis Projection Method: A “Weights Watcher” for Mesomeric Structures
Yannick Carissan, Denis Hagebaum-Reignier, Nicolas Goudard and Stéphane Humbel
The Journal of Physical Chemistry A2008 112 (50), 13256-13262
- Hückel-Lewis Projection Method: A “Weights Watcher” for Mesomeric Structures
  Yannick Carissan, Denis Hagebaum-Reignier, Nicolas Goudard and Stéphane Humbel
  The Journal of Physical Chemistry A2008 112 (50), 13256-13262
  A new approach to extract the coefficients and weights of Lewis structures from the Hückel wave function is designed: Hückel-Lewis projection (HL-P). The weights are obtained by projection on overlapping Lewis structures. This straightforward ...
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