Ultraintense, ultrashort pulse X-ray scattering in small molecules.

Faraday Discuss

Chemical Sciences and Engineering Division, Argonne National Laboratory, Lemont, Illinois 60439, USA. and Department of Physics, The University of Chicago, Chicago, Illinois 60637, USA and James Franck Institute, The University of Chicago, Chicago, Illinois 60637, USA.

Published: May 2021

AI Article Synopsis

  • This study investigates X-ray scattering from a single organic molecule, focusing on both linear and nonlinear absorption behaviors.
  • In the nonlinear regime, researchers analyze how pulse duration and energy affect coherent and incoherent scattering channels.
  • The research also assesses how different theoretical models (IAM, HF, and DFT) can measure the impact of molecular bonding and electronic relations on scattering signals, and demonstrates the potential of coherent X-ray scattering to visualize rapid processes like charge transfer in molecules.

Article Abstract

We examine X-ray scattering from an isolated organic molecule from the linear to nonlinear absorptive regime. In the nonlinear regime, we explore the importance of both the coherent and incoherent channels and observe the onset of nonlinear behavior as a function of pulse duration and energy. In the linear regime, we test the sensitivity of the scattering signal to molecular bonding and electronic correlation via calculations using the independent atom model (IAM), Hartree-Fock (HF) and density functional theory (DFT). Finally, we describe how coherent X-ray scattering can be used to directly visualize femtosecond charge transfer and dissociation within a single molecule undergoing X-ray multiphoton absorption.

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Source
http://dx.doi.org/10.1039/d0fd00106fDOI Listing

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