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

Wang, Yuanheng; Benny, Alfy; Le Dé, Brieuc; Chin, Alex W.; Scholes, Gregory D.

doi:10.1073/pnas.2416542122

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

Journal Article · Fri Feb 28 00:00:00 UTC 2025 · Proceedings of the National Academy of Sciences of the United States of America

DOI: https://doi.org/10.1073/pnas.2416542122 · OSTI ID:3009017

^[1]; Benny, Alfy ^[1];

^[2]; Chin, Alex W. ^[2];

^[1]

Princeton Univ., NJ (United States)
Sorbonne Univ., Paris (France). Institut des NanoSciences de Paris

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 coherence is affected by electron transfer on the timescale of approximately 100 femtoseconds. Our results suggest that electron transfer, in the nonadiabatic model, changes the vibrational equilibrium position abruptly—an example of a “quantum quench” event. This explains the concomitant vibrational decoherence. We find that abrupt vibrational decoherence can be mitigated by wavepacket motion occurring on the timescale of the electron transfer.

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Research Organization:: Princeton Univ., NJ (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division (CSGB)

Grant/Contract Number:: SC0015429

OSTI ID:: 3009017

Journal Information:: Proceedings of the National Academy of Sciences of the United States of America, Journal Name: Proceedings of the National Academy of Sciences of the United States of America Journal Issue: 9 Vol. 122; ISSN 1091-6490; ISSN 0027-8424

Publisher:: National Academy of SciencesCopyright Statement

Country of Publication:: United States

Language:: English

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

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