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Interacting stereo‐irregular chains: A model for conducting polymers
Author(s) -
Stafström S.,
Riklund R.,
Chao K. A.
Publication year - 1983
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560230422
Subject(s) - antiferromagnetism , polymer , quantum tunnelling , chemical physics , spin (aerodynamics) , condensed matter physics , materials science , physics , computational chemistry , chemistry , nuclear magnetic resonance , thermodynamics
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.