关于双抛物线模型下凝聚相非绝热电子转移反应的跃迁路径时间
On transition path times for condensed-phase non-adiabatic electron transfer reactions under a two-parabola model
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中文总结 AI 辅助
研究凝聚相非绝热电子转移反应，基于朱 - 中村理论结合双抛物线模型与类克拉默斯朗之万动力学模拟，分析宏观反应和微观跃迁时间尺度与绝热耦合、摩擦参数的关系，发现微观跃迁时间尺度不可忽略。
中文摘要 AI 辅助
凝聚相非绝热电子转移（ET）反应在多个科学领域发挥重要作用。然而，这些反应中微观跃迁过程的特征及其动力学行为仍了解不足。本研究基于朱 - 中村理论进行非绝热模拟，将双抛物线模型与类克拉默斯朗之万动力学相结合。通过数值分析宏观反应时间和微观跃迁过程时间尺度对绝热态间绝热耦合及朗之万动力学中摩擦参数的依赖性。虽非绝热体系中微观转移过程通常被视为瞬时，但发现微观跃迁过程的时间尺度仍可能占宏观反应时间的不可忽略部分。
英文摘要
Condensed-phase non-adiabatic electron transfer (ET) reactions play an important role in various areas of science. The characteristics of the microscopic transition processes involved in these reactions and their dynamic behavior remain poorly understood. In this study, we performed non-adiabatic simulations based on the Zhu-Nakamura theory, combining the two-parabola model with Kramers-like Langevin dynamics. We numerically analyzed the dependence of the macroscopic reaction time and the timescale of the microscopic transition process on the diabatic coupling between the diabatic states and on the friction parameter in Langevin dynamics. Although the microscopic transfer process is generally regarded as instantaneous in the non-adiabatic regime, we found that the timescale of the microscopic transition process can still be a non-negligible fraction of the macroscopic reaction time.
