Monitoring nonadiabatic avoided crossing dynamics in molecules by ultrafast X-ray diffraction
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We examine time-resolved X-ray diffraction from molecules in the gas phase which undergo nonadiabatic avoided-crossing dynamics involving strongly coupled electrons and nuclei. Several contributions to the signal are identified, representing (in decreasing strength) elastic scattering, contributions of the electronic coherences created by nonadiabatic couplings in the avoided crossing regime, and inelastic scattering. The former probes the charge density and delivers direct information on the evolving molecular geometry. The latter two contributions are weaker and carry spatial information through the transition charge densities (off-diagonal elements of the charge-density operator). Simulations are presented for the nonadiabatic harpooning process in the excited state of sodium fluoride.
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Transition charge densities are associated with electronic and vibrational coherence and carry additional dynamical information about electronic excitations and their delocalization.
“The latter, known as transition charge densities, are associated with electronic and vibrational coherence and carry additional dynamical information about electronic excitations and their delocalization [44].”
From Roadmap of ultrafast x-ray atomic and molecular physics (2018) · cites this paper as [44]
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Roadmap of ultrafast x-ray atomic and molecular physics
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Self-citation
- Authors
- Kowalewski, M., Bennett, K., & Mukamel, S.
- Affiliations
- University of California, Irvine (US)
- Venue
- Structural Dynamics
- Publisher
- AIP Publishing
- Published
- 2017-05-26
- Volume
- 4
- Issue
- 5
- Pages
- 054101-054101
- ISSN
- 2329-7778 (ISSN-L)
- PMC
- PMC5446286
- OpenAlex
- W2612164778
- Cited by
- 62
- References
- 47
- Citations by year
- 2026: 1 · 2025: 4 · 2024: 7 · 2023: 4 · 2022: 6 · 2021: 7 · 2020: 7 · 2019: 12 · 2018: 9 · 2017: 4
- FWCI
- 4.29
- Type
- journal article
- Language
- en
- Open access
- gold
- doi.org
- Locations
- Structural Dynamics (publishedVersion, cc-by)
- Europe PMC (PubMed Central) (publishedVersion, cc-by)
- PubMed Central (publishedVersion, cc-by)
- PubMed (publishedVersion)
- arXiv (Cornell University) (submittedVersion)
- DOAJ (DOAJ: Directory of Open Access Journals) (submittedVersion, cc-by-sa)
- eScholarship (California Digital Library) (submittedVersion, cc-by)
- OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information) (submittedVersion)
- arXiv (Cornell University)
- Funders
- U.S. Department of Energy (DE-FG02-04ER15571)
- Alexander von Humboldt-Stiftung (Feodor Lynen Program)
- National Institutes of Health
- Topics
- Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Laser-Matter Interactions and Applications
- Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Spectroscopy and Quantum Chemical Studies
- Physical Sciences › Physics and Astronomy › Radiation › Advanced X-ray Imaging Techniques
- Keywords
- ultrafast X-ray diffraction, time-resolved X-ray diffraction, nonadiabatic coupling, electronic coherence, harpooning, sodium fluoride, transition density, inelastic scattering, gas-phase molecules, molecular dynamics
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