环境驱动的对称性破缺猝灭了proflavine（前黄素）的双荧光
Environmentally driven symmetry-breaking quenches dual fluorescence in proflavine
AI总结：
本研究针对proflavine分子气相双荧光、极性溶剂中被抑制的现象，通过参数化LVC哈密顿量结合张量网络方法计算光谱，揭示其由溶剂驱动对称性破缺猝灭的机制，所提框架可用于复杂凝聚相非Condon效应研究。
摘要：
多个电子激发态之间的非绝热耦合在许多有机发色团中普遍存在，可显著影响光学性质。近期一项实验研究表明，proflavine分子在气相中表现出令人意外的双荧光，而在极性溶剂环境中该效应被抑制。本文中，我们通过沿分子动力学轨迹构建的系统-浴耦合谱密度参数化线性振动耦合（LVC）哈密顿量，充分考虑了与凝聚相环境的相互作用，从而揭示了这一现象的起源。随后我们采用强大的数值精确张量网络方法，计算了有限温度吸收光谱、稳态发射光谱和时间分辨发射光谱。我们发现，真空中的双荧光由单一明确的耦合模式驱动，但在溶液中由于动态溶剂驱动的对称性破缺混合了两个低能电子态而被猝灭。我们预计本文开发的计算框架可广泛应用于复杂凝聚相环境中非Condon效应的研究。
英文摘要：
Nonadiabatic couplings between several electronic excited states are ubiquitous in many organic chromophores and can significantly influence optical properties. A recent experimental study demonstrated that the proflavine molecule exhibits surprising dual fluorescence in the gas phase, that is suppressed in polar solvent environments. Here, we uncover the origin of this phenomenon by parameterizing a linear-vibronic coupling (LVC) Hamiltonian from spectral densities of system-bath coupling constructed along molecular dynamics trajectories, fully accounting for interactions with the condensed-phase environment. The finite-temperature absorption, steady-stat emission, and time-resolved emission spectra are then computed using powerful, numerically exact tensor network approaches. We find that the dual fluorescence in vacuum is driven by a single well-defined coupling mode, but is quenched in solution due to dynamic solvent-driven symmetry-breaking that mixes the two low-lying electronic states. We expect the computational framework developed here to be widely applicable to the study of non-Condon effects in complex condensed-phase environments.
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