Monitoring molecular nonadiabatic dynamics with femtosecond X-ray diffraction

Bennett, Kochise; Kowalewski, Markus; Rouxel, Jérémy R.; Mukamel, Shaul

doi:10.1073/pnas.1805335115

Title: Monitoring molecular nonadiabatic dynamics with femtosecond X-ray diffraction

Journal Article · Mon Jun 11 00:00:00 EDT 2018 · Proceedings of the National Academy of Sciences of the United States of America

DOI:https://doi.org/10.1073/pnas.1805335115· OSTI ID:1441126

Bennett, Kochise ^[1];

^[2]; Rouxel, Jérémy R. ^[2];

^[1]

Department of Chemistry, University of California, Irvine, CA 92697-2025,, Department of Physics and Astronomy, University of California, Irvine, CA 92697-2025
Department of Chemistry, University of California, Irvine, CA 92697-2025,

Ultrafast time-resolved X-ray scattering, made possible by free-electron laser sources, provides a wealth of information about electronic and nuclear dynamical processes in molecules. The technique provides stroboscopic snapshots of the time-dependent electronic charge density traditionally used in structure determination and reflects the interplay of elastic and inelastic processes, nonadiabatic dynamics, and electronic populations and coherences. The various contributions to ultrafast off-resonant diffraction from populations and coherences of molecules in crystals, in the gas phase, or from single molecules are surveyed for core-resonant and off-resonant diffraction. Single-molecule $\propto N$ scaling and two-molecule $\propto N^{2}$ scaling contributions, where N is the number of active molecules, are compared. Simulations are presented for the excited-state nonadiabatic dynamics of the electron harpooning at the avoided crossing in NaF. We show how a class of multiple diffraction signals from a single molecule can reveal charge-density fluctuations through multidimensional correlation functions of the charge density.

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Research Organization:: Univ. of California, Irvine, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: FG02-04ER15571

OSTI ID:: 1441126

Alternate ID(s):: OSTI ID: 1540297

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 Vol. 115 Journal Issue: 26; ISSN 0027-8424

Publisher:: Proceedings of the National Academy of SciencesCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 51 works

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