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.

反式光生孤子对的形成与演化-聚乙炔通过非绝热动力学方法模拟。通过使用Su–Schrieffer–Heeger + Pariser–Parr–Pople模型，电子-晶格相互作用以及电子相关效应都包括在内。我们采用时间依赖的多配置Hartree-Fock公式，该公式可区分带电和中性孤子对。发现在光激发之后的演化的初始阶段会产生带电的孤子对。随后，形成的带电孤子对在动力学演化过程中转变为中性对。从带电状态到中性状态的转换时间取决于库仑相互作用的强度。但是，中性孤子对在非相互作用极限中受到抑制，这与基于Su–Schrieffer–Heeger模型的先前估计非常吻合。我们希望这些结果能够提供进一步的洞察力，以了解在光导过程中进行聚合物的一些基本问题。