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Unified treatment of the electronic structure of organic conjugated polymers
Author(s) -
dos Santos M. C.,
de Melo C. P.,
Brandi H. S.
Publication year - 1986
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.560300111
Subject(s) - polaron , conjugated system , formalism (music) , polymer , renormalization , conductive polymer , chemical physics , wave function , thermal conduction , electrical conduction , materials science , computational chemistry , electronic structure , chemistry , condensed matter physics , physics , thermodynamics , quantum mechanics , organic chemistry , electron , art , musical , visual arts
Theoretical calculations for polaron‐type defect structures on organic conjugated polymers are carried out by Green's function and transfer function formalism. Firstly, the renormalization concept is applied to mathematically convert the polymers PPP , PPY , and PTP to an equivalent ( trans ‐ PA )‐like form. Then, it is shown that Green's functions and polaron wave functions are readily obtained from the equations for trans ‐PA by the appropriate substitution of the renormalized parameters. It is suggested that the existence of defects such as polarons or bipolarons could be invoked to provide a unified treatment of electric conduction in organic conjugated polymers.