Abstract
Abstract The formation and evolution of photogenerated soliton pairs in trans-polyacetylene is simulated by using a nonadiabatic dynamical method. Electron–lattice interaction as well as electron correlation effects are both included by employing the Su–Schrieffer–Heeger+Pariser–Parr–Pople model. We adopt the multiconfigurational time-dependent Hartree–Fock formulas which allows for the distinguishing between charged and neutral soliton pairs. It is found that charged soliton pairs are created in the initial stage of the evolution after photoexcitation. Subsequently, the formed charged soliton pairs transform into neutral ones during the dynamical evolutions. The conversion time from charged to neutral state depends on the strength of Coulomb interactions. However, neutral soliton pairs are suppressed in the non-interacting limit, which is in good agreement with the previous estimates based on the Su–Schrieffer–Heeger model. We hope these results can provide further insight into some of the basic issues of interest in photogenerated processes in conducting polymers.
Published Version
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