TRANSPORT OF SOLITONS IN TRANSPOLYACETYLENE

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 app roach is constructed as a linear combination of solitonic wave functio ns weighted by nuclear vibrational functions. We retain the Born-Oppen heimer approximation, i.e., we neglect the terms involving the differe ntiation of the electronic configurations with respect to the nuclear coordinates. We also use basis functions that follow the nuclei. A sol ution of the time-dependent Schrodinger equation in terms of the wave functions of the above kind is obtained, leading to a closed formula f or estimating mobilities of the soliton transport. (C) 1996 John Wiley & Sons, Inc.