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Transport of solitons in trans ‐polyacetylene
Author(s) -
Das G. P.,
Yeates A. T.
Publication year - 1996
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/(sici)1097-461x(1996)59:3<251::aid-qua8>3.0.co;2-x
Subject(s) - wave function , polyacetylene , soliton , born–oppenheimer approximation , physics , basis (linear algebra) , basis function , quantum mechanics , mathematical physics , classical mechanics , mathematics , molecule , nonlinear system , geometry , doping
We employ a dynamical configuration interaction approach to study the transport of charge along the polyacetylene chain axis when placed in an external electric field. The steady‐state wave function in this approach is constructed as a linear combination of solitonic wave functions weighted by nuclear vibrational functions. We retain the Born‐Oppenheimer approximation, i.e., we neglect the terms involving the differentiation of the electronic configurations with respect to the nuclear coordinates. We also use basis functions that follow the nuclei. A solution of the time‐dependent Schrödinger equation in terms of the wave functions of the above kind is obtained, leading to a closed formula for estimating mobilities of the soliton transport. © 1996 John Wiley & Sons, Inc.