Molecular-Orbital Theory for Infinite Systems: Regular Polymer Chains

A CNDO (complete neglect of differential overlap) molecular theory for infinite polymers has been developed and applied to two simple examples. It is found that the simplications of the SCF (self-consistent field) polymer equation under the CNDO approximation are sufficient to bring complex biological polymers within the reach of theoretical methods. Problems arising from the convergence of the SCF method of infinite systems are discussed.