Ab initio treatment of time-resolved x-ray scattering: application to the photoisomerization of stilbene.
In this work we present a general theoretical outline for calculating time-dependent x-ray scattering signal changes from first principles. We derive a formalism for the description of atom-atom correlation functions as Fourier transforms of quantum-chemically calculated electron densities and show their proportionality to the molecular form factor. The formalism derived in this work is applied to the photoisomerization of stilbene. We can demonstrate that wide-angle x-ray scattering offers a possibility to study the changes in electron densities in nonperiodic complex systems, which renders it a suitable technique for the investigation of (bio)organic systems.
Debnarova
Andrea
A
Max Planck Institute for Biophysical Chemistry, 37077 Göttingen, Germany.
Techert
Simone
S
Schmatz
Stefan
S
D003198:Computer Simulation; D007536:Isomerism; D008027:Light; D008956:Models, Chemical; D008958:Models, Molecular; D008968:Molecular Conformation / Q000528:radiation effects; D010777:Photochemistry / Q000379:methods*; D012542:Scattering, Radiation; D013267:Stilbenes / Q000737:chemistry* / Q000528:radiation effects*; D014961:X-Ray Diffraction / Q000379:methods*
D013267:Stilbenes