Comparison of ultrafast electron and X-ray diffraction – A computational study

• DOI: 10.1016/j.cplett.2017.03.007
• Publication Date: 2017-03-07T07:47:58Z
• Authors: Minas Stefanou; Kenichiro Saita; Dmitrii V. Shalas...; Adam Kirrander
• Keywords: Physical and Theoretical Chemistry; Physics and Astronomy(all); 7. Clean energy

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.