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Molecular structure determination from x-ray scattering patterns of laser-aligned symmetric-top molecules
15.E. R. Peterson, C. Buth, D. A. Arms, R. W. Dunford, E. P. Kanter, B. Krässig, E. C. Landahl, S. T. Pratt, R. Santra, S. H. Southworth, and L. Young, Appl. Phys. Lett. 92, 094106 (2008).
25.D. K. Saldin, V. L. Shneerson, D. Starodub, and J. C. H. Spence, “Reconstruction from a single diffraction pattern of azimuthally projected electron density of molecules aligned parallel to a single axis,” Acta Crystallogr. A (to be published).
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We investigate the molecular structure information contained in the x-ray diffraction patterns of an ensemble of rigid 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.
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