A numerically exact description of ultrafast vibrational decoherence in vibration-coupled electron transfer.

ABSTRACT: Broadband pump-probe spectroscopy has been widely used to measure vibrational decoherence associated with the reaction coordinate in photoinduced ultrafast vibration-coupled electron transfer (VCET) reactions. These experiments provide insight into the interplay of intramolecular coordinates along the reaction coordinate. However, a general theoretical foundation for analyzing, and even for explaining rigorously, these data is lacking. In this work, we study vibrational decoherence in a model VCET reaction using the nearly exact time-dependent density matrix renormalization group simulation method. We explore how analyzing the density matrix with quantum information measures can help elucidate the evolution of vibrational coherence in simulations of dynamics. We examine how vibrational coh

SUBMITTER: Wang Y 

PROVIDER: S-EPMC11892583 | biostudies-literature | 2025 Mar

REPOSITORIES: biostudies-literature