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A general SCF–SCAO theory for computations of the electronic structure in polymeric species is presented. The theory is essentially a tight-binding model expressed in a manner close to the self-consistent field–LCAO matrix formalism and restricted to closed-shell cases. Particular care has been taken to ensure a theory which can be easily applied in practical applications. A computer program, polymol, has been programmed and a short description is included at the end of this paper. Throughout the paper reference is given to the (H2) infinite chain, as an example.
Jean Marie André (Sat,) studied this question.