Free Electron Theory, Finite Differences, and LCAO Molecular Orbitals
- 1 February 1955
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 23 (2) , 310-314
- https://doi.org/10.1063/1.1741958
Abstract
Simpson first called attention to the analogy between the free electron method in finite difference form and the simple LCAO molecular orbital method for electronic energy calculation. This analogy is extended to branched molecules using both the one‐ and two‐dimensional viewpoints and also applied to a case of two electrons in interaction. It appears that the success of the free electron method is due to this similarity to the LCAO method.Keywords
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