Comparison of ultrafast electron and X-ray diffraction - a computational study

Minas Stefanou, Kenichiro Saita, Dmitrii V. Shalashilin, Adam Kirrander*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

Abstract

We compare ultrafast electron and X-ray diffraction using quantum molecular dynamics simulations in photoexcited ethylene. The simulations of ethylene are done using the ab-initio multiconfigurational Ehrenfest (AI-MCE) approach, with electronic structure calculations at the SA3-CASSCF(2,2)/cc-ppVDZ level. The diffraction signal is calculated using the independent atom model. We find that the electron diffraction is more sensitive the dynamics of the hydrogen atoms in the molecule.
Original languageEnglish
Pages (from-to)300-305
Number of pages6
JournalChemical Physics Letters
Volume683
Early online date7 Mar 2017
DOIs
Publication statusPublished - 1 Sep 2017

Keywords

  • Quantum molecular dynamics
  • Ultrafast electron diffraction
  • Ultrafast X-ray scattering
  • Ethylene
  • Photochemistry
  • PHOTOCHEMICAL DYNAMICS
  • MOLECULAR-DYNAMICS
  • SCATTERING
  • PHOTODISSOCIATION
  • LASER
  • 1,3-CYCLOHEXADIENE
  • CHEMISTRY
  • ETHYLENE
  • QUANTUM
  • STATES

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