FINITE DIFFERENCES AND THE RELATION OF THE FREE ELECTRON AND MOLECULAR ORBITAL THEORIES
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Date
1954
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Ohio State University
Abstract
Simpson first showed that a finite difference approximation for the free electron wave equation showed an analogy to the molecular orbital method. Additional discussion has been recently given by Coulson. These considerations are extended to branched molecules using both the one-dimensional and two-dimensional wave viewpoints. It will be argued that this analogy accounts for the success of the free electron theory as an approximation to the LCAO-MO theory rather than that the LCAO-MO theory is successful because it is an approximation to free electron theory.
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Author Institution: Department of Chemistry, Northwestern University