Shape of solitonic waves in linear conjugated bond systems in an electric field.

A quantum-chemical study was carried out on the shape of solitons in ionic polymethine dyes, neutral polyenes, and merocyanines in an electric field. The application of an electric field in neutral conjugated molecules forms a soliton wave of alternating partial charges on atoms, which moves along the field vector. The initially injected charge (electron or hole) is autolocated, while its shape is distorted in the electric field. An increase in the field strength leads to the appearance of two components with minimum charge alternation and maximum bond length alternation between them. A further increase in the field strength leads to bond breaking. The limiting field potentials depend both on the conjugation chain length and nature of the end groups, which act as barriers for the displacement of charge carriers. [ABSTRACT FROM AUTHOR]