Publication
The Journal of Chemical Physics
Paper

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.

Date

19 Dec 2003

Publication

The Journal of Chemical Physics

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