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Midgap levels of photoexcited conductive polymers. II. Detailed analysis of trans ‐polyacetylene
Author(s) -
Tanaka Kazuyoshi,
Yoshizawa Kazunari,
Takeuchi Tomonari,
Yamabe Tokio
Publication year - 1991
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.560400305
Subject(s) - polyacetylene , soliton , electrical conductor , polymer , band gap , conductive polymer , molecular orbital , chemistry , materials science , molecular physics , condensed matter physics , physics , molecule , quantum mechanics , organic chemistry , composite material , nonlinear system
We have studied in more detail aspects of the soliton‐antisoliton pair in a trans ‐polyacetylene chain based on our previous study of the midgap levels associated with the photogenerated oppositely charged soliton‐antisoliton pair in conductive polymers employing the concept of the molecular orbital interaction (Part I of this study, this issue). The intersoliton distance has been estimated to be about 10 Å from the Pariser–Parr–Pople method. We have found that the energy gap between the midgap levels is estimated to be 0.45 eV, being significantly related to an additional photoinduced absorption.