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Journal Article

Computational studies of the x-ray scattering properties of laser aligned stilbene.


Techert,  S.
Research Group of Structural Dynamics of (Bio)Chemical Systems, MPI for Biophysical Chemistry, Max Planck Society;

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Debnarova, A., Techert, S., & Schmatz, S. (2011). Computational studies of the x-ray scattering properties of laser aligned stilbene. Journal of Chemical Physics, 134(5): 054302. doi:10.1063/1.3523569.

Cite as: http://hdl.handle.net/11858/00-001M-0000-0011-566D-C
The enhancement of the x-ray scattering signal from partially aligned molecular samples is investigated. The alignment properties of the studied molecular system are modeled based on the method of laser alignment. With the advances in the area of laser alignment of molecules, the application of this sample manipulation technique promises a great potential for x-ray scattering measurements. Preferential alignment of molecules in an otherwise amorphous sample leads to constructive interference and thus increases the scattering intensity. This enhances the structural information encoded in the scattering images and enables improved resolution in studies of reaction dynamics, as in this work is shown for the example of the photo-isomerization of stilbene. We demonstrate that the scattering signal is strongly influenced by the alignment axis. Even the most basic one-dimensional alignment offers significant improvement compared to the structural information provided by a randomly oriented sample. Although the signal is sensitive to the uncertainty in the alignment angle, it offers encouraging results even at realistic alignment uncertainties.