Electronic Structures of Polymers Using the Tight-Binding Approximation. I. Polyethylene by the Extended Hückel Method

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Abstract
The formulas for the electronic structure of the polymer were given in terms of the extended Hückel method by the use of the tight‐binding approximation. Then, the electronic structure of polyethylene was calculated by means of these formulas to search for the most stable conformation. It was found that the fully extended all‐trans state was the state of minimum energy which was in harmony with the experiments. Moreover, the charge distributions on polyethylene with various conformations were calculated and compared with those of n‐propane, n‐pentane, and n‐heptane calculated by the extended Hückel method.