Bulletin of the American Physical Society
54th Annual Meeting of the APS Division of Atomic, Molecular and Optical Physics
Volume 68, Number 7
Monday–Friday, June 5–9, 2023; Spokane, Washington
Session U04: Focus Session: Imaging of Molecular Dynamics
2:00 PM–4:00 PM,
Thursday, June 8, 2023
Room: Conference Theater
Chair: Thomas Wolf, SLAC National Accelerator Laboratory
Abstract: U04.00003 : Imaging the photophysics of ironpentacarbonyl with ultrafast x-ray scattering*
2:42 PM–2:54 PM
Presenter:
Adi Natan
(SLAC National Accelerator Laboratory)
Authors:
Adi Natan
(SLAC National Accelerator Laboratory)
Aviad Schori
(Stanford University)
Elisa Biasin
(SLAC National Accelerator Laboratory)
Sebastien Boutet
(SLAC National Accelerator Laboratory)
Philip H Bucksbaum
(Stanford University)
Sergio Carbajo
(SLAC National Accelerator Laboratory)
James M Glownia
(SLAC National Accelerator Laboratory)
Ambar Banerjee
(Stockholm University)
Kelly J Gaffney
(SLAC National Accelerator Laboratory)
Kateryn Ledbetter
(Stanford University)
Andreas Kaldun
(Stanford University)
Kristjan Kunnus
(SLAC National Accelerator Laboratory)
Mengning Liang
(SLAC National Accelerator Laboratory)
Michael Minitti
(SLAC National Accelerator Laboratory)
Jordan T O'Neal
(Stanford University)
Frederic Poitevin
(SLAC National Accelerator Laboratory)
Jennifer Ruddock
(Brown University)
Brian M Stankus
(Western Connecticut State University)
Anna Wang
(Stanford University)
Peter M Weber
(Brown University)
Thomas J Wolf
(SLAC National Accelerator Laboratory)
Mattew Ware
(Stanford University)
Michael Odelius
(Stockholm University)
This observation agrees with ab-initio excited state molecular dynamics simulations that were reported recently, which suggest that the dynamics are a consequence of periodically reoccurring non-adiabatic transitions from metal-ligand charge transfer to metal-centered states.
We further observed a second CO photodissociation by analyzing the pair density dynamics at the 2-4 angstrom region that correlates with the loss of Fe-C and Fe-O pair distances. We applied a kinetic model and obtained the thermal rate of the second CO loss, with an accuracy that is 6-fold higher than previous spectroscopy studies. The real-space time-resolved information we obtained allows for direct observation of motions in the coherent to thermal time window, which play a crucial role in determining the chemical properties of short-lived intermediates that are active in catalytic reactions.
*This work was supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Chemical Sciences, Geosciences, and Biosciences Division.
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