Electronic Structures of Polymers Using the Tight-Binding Approximation. II. Polyethylene and Polyglycine by the CNDO Method

Abstract

Formulas for the calculation of the electronic structure of polymers were derived by the tight‐binding approximation using the CNDO/2 method. This formalism was applied to the calculation of the electronic structure of polyethylene in the all‐trans conformation and polyglycine in the α‐helix form. For polyethylene, conformation analysis was carried out to obtain a fairly good agreement with the experimental results. The results of our conformation analysis were also in fair agreement with the calculation by the extended Hückel method which had already been published in this series of papers. The electronic structure of polyglycine was found to reflect the effect of the hydrogen bond formation in the α‐helix form.