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Chain length effects on nonlinear excitation transitions in trans‐polyacetylene
Author(s) -
de Oliveira Neto Pedro Henrique,
da Cunha Wiliam Ferreira,
Gargano Ricardo,
e Silva Geraldo Magela
Publication year - 2008
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.21649
Subject(s) - polyacetylene , chain (unit) , polaron , excitation , nonlinear system , long chain , chemistry , ionization , spectral line , physics , molecular physics , electron , condensed matter physics , atomic physics , quantum mechanics , polymer science , ion , doping
We investigate the nonlinear excitation transitions in a trans‐polyacetylene chain. The Su–Schrieffer–Heeger model was used. The chain length was successively changed so that this modification effects could be explored. The system is composed of a polyacetylene chain initially with a charged polaron. An electron ionization is then simulated and the formation of a couple of solitons took place. It was observed that the chain length influences the spectra, raising concerns about the proper chain length to simulate very long chains. Different boundary conditions were also investigated, and as a result we found that steady chain edges are more appropriate to model long chains, when transitions take place. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2008