ArticleStructural dynamics (Melville, N.Y.)2021
Signatures of electronic and nuclear coherences in ultrafast molecular x-ray and electron diffraction.
Article in Structural dynamics (Melville, N.Y.), 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
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Who cites it
5 citing papers in PubMed.
- Super-resolution femtosecond electron diffraction reveals electronic and nuclear dynamics at conical intersections.Nature communications · 2025Article
- Pushing the limits of ultrafast diffraction: Imaging quantum coherences in isolated molecules.iScience · 2024Review
- Attosecond electron microscopy and diffraction.Science advances · 2024Article
- Unveiling the spatial distribution of molecular coherences at conical intersections by covariance X-ray diffraction signals.Proceedings of the National Academy of Sciences of the United States of America · 2021Article
- Imaging conical intersection dynamics during azobenzene photoisomerization by ultrafast X-ray diffraction.Proceedings of the National Academy of Sciences of the United States of America · 2021Article
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Authors and funding
3 authors.
Funding
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Abstract
Femtosecond x-ray and electron diffraction hold promise to image the evolving structures of single molecules. We present a unified quantum-electrodynamical formulation of diffraction signals, based on the exact many-body nuclear + electronic wavefunction that can be extracted from quantum chemistry simulations. This gives a framework for analyzing various approximate molecular dynamics simulations. We show that the complete description of ultrafast diffraction signals contains interesting contributions involving mixed elastic and inelastic scattered photons that are usually masked by other larger contributions and are neglected. These terms include overlaps of nuclear wavepackets between different electronic states that provide an electronic decoherence mechanism and are important for the time-resolved imaging of conical intersections.
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