Interacting stereo‐irregular chains: A model for conducting polymers

Abstract

Abstract Interacting stereo‐irregular chains of hydrogen atoms, which simulate the topological structure of many conducting polymers, are generated by a computer and solved numerically with the unrestricted Hartree–Fock method with a modified spin polarized potential. The electron localization is investigated, and a mechanism for the interchain tunneling is discovered. Local antiferromagnetic ordering is derived which may explain the AF behavior observed in some conducting polymers.