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The Journal of Chemical Physics
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Self-consistent field theory for the electronic structure of polymers

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Abstract

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 (H 2) infinite chain, as an example.

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The Journal of Chemical Physics

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