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.
The Journal of chemical physics