Mn. Kobrak et Er. Bittner, A dynamic model for exciton self-trapping in conjugated polymers. II. Implementation, J CHEM PHYS, 112(12), 2000, pp. 5410-5419
We examine the electronic and vibrational dynamics of a model conjugated po
lymer using a particle-hole treatment for electronic excitation described i
n Ref. 1. We observe the transition from a delocalized free exciton state t
o a self-trapped exciton, and compare the characteristics of the process of
localization to those predicted by existing theories. We find that the rea
ction path to self-trapping involves a well-defined intermediate state, com
plicating the process of cooling for the self-trapped exciton. We also find
that high-energy excitons do not couple strongly to the lattice, and there
fore do not self-trap. (C) 2000 American Institute of Physics. [S0021-9606(
00)70511-3].