Self-Consistent Field Theory for the Electronic Structure of Polymers
- 15 February 1969
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 50 (4) , 1536-1542
- https://doi.org/10.1063/1.1671239
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 (H2) infinite chain, as an example.Keywords
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