Abstract
A method to obtain the weights of Lewis structures from Huckel calculations is presented and tested against established ab initio methods. In this article we make use of the fact that the solution of the Schrodinger equation can be written in any base. When the Huckel 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 Huckel 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 “Huckel-Lewis CI” (HL-CI).See correction.
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