Molecular structure determination from x-ray scattering patterns of laser-aligned symmetric-top molecules.
We investigate the molecular structure information contained in the x-ray diffraction patterns of an ensemble of rigid CF(3)Br molecules aligned by an intense laser pulse at finite rotational temperature. The diffraction patterns are calculated at an x-ray photon energy of 20 keV to probe molecular structure at angstrom-scale resolution. We find that a structural reconstruction algorithm based on iterative phase retrieval fails to extract a reliable structure. However, the high atomic number of Br compared with C or F allows each diffraction pattern to be treated as a hologram. Using this approach, the azimuthal projection of the molecular electron density about the alignment axis may be retrieved.
Ho
P J
PJ
Argonne National Laboratory, Argonne, Illinois 60439, USA.
Starodub
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D
Saldin
D K
DK
Shneerson
V L
VL
Ourmazd
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A
Santra
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R