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Calculations of the electronic structure of various aperiodic polymers by an elongation method
Author(s) -
Imamura Akira,
Aoki Yuriko,
Nishimoto Kazushi,
Kurihara Youji,
Nagao Atsuhiro
Publication year - 1994
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.560520206
Subject(s) - elongation , polymer , polyacetylene , aperiodic graph , tacticity , chemical physics , metastability , electron , chemistry , valence (chemistry) , materials science , molecular physics , physics , polymerization , quantum mechanics , organic chemistry , mathematics , combinatorics , ultimate tensile strength , metallurgy
An elongation method, which had already been proposed to calculate the electronic structure of aperiodic polymer efficiently, was applied to atactic polypropylene, with the approximation level of the extended Hückel method. The atomic populations thus calculated were found to be dependent sensitively on the tacticity of the polymer. Next, this elongation method was applied to the π‐electron stacking system composed of ethylene and butadiene, etc. Excellent agreement was found between the elongation method and the usual extended Hückel calculations. Thus, the elongation method can confidently be applied to π‐electron molecular crystal systems. Finally, the local density of states of polyacetylene with both cis –transoid and trans – cisoid structures was calculated. We found that the site with large local density of state in the valence band of a polymer chain gives large electron transfer to the site with large local density of state in the conduction band of another polymer chain. © 1994 John Wiley & Sons, Inc.