A quantum chemical study of interchain hopping model of negatively charged solitons in polyacetylene

Abstract

Phonon-assisted interchain hopping of negatively charged solitons in polyacetylene has been studied using a local chemical reaction model CH + CH4 CH4 + CH. Quantum chemical characteristics of the electron transfer process have been analyzed in terms of the dynamic electron density and the mutual polarization moment. The CH stretching vibrational motion of CH4, which is a local model of the sp3 defect, has been found to play a significant role for the electron transfer. The excitation of the corresponding vibrational mode of the sp3 defect would promote the interchain hopping of the charged soliton. The electron transfer process has also been studied in terms of the “regional” density functional theory. It has been shown that the driving force of the electron transfer is represented by the regional chemical potentials.