Abstract
A non-empirical tight-binding LCAO SCF MO treatment of one-dimensional molecular crystals based on the SCF perturbation theory is presented. The simpler version of this method at the level of the CNDO/2 approximation is also given.
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Imamura, A., Tanaka, K., Yamabe, T. et al. Molecular orbital theory of the electronic structures of one-dimensional molecular crystals. Theoret. Chim. Acta 54, 1–14 (1979). https://doi.org/10.1007/BF02394613
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DOI: https://doi.org/10.1007/BF02394613