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Time-resolved x-ray diffraction in a molecular crystal
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10.1063/1.1825630
/content/aip/journal/jap/97/1/10.1063/1.1825630
http://aip.metastore.ingenta.com/content/aip/journal/jap/97/1/10.1063/1.1825630

Figures

Image of FIG. 1.
FIG. 1.

The unit cell. In the present model the and vectors are constant parameters, while is the spatial variable of the Schrödinger equation describing the dynamical process.

Image of FIG. 2.
FIG. 2.

Arrangement of the molecules in the crystal. Each molecule lays in a plane as displayed in the figure. The positions of the atomic cores are indicated at the equilibrium positions in proportion, whereas the atoms themselves are displayed schematically by circles. The two-molecule unit cell, used in the present work, is indicated by dashed lines. The and the lattice vectors are shown as dashed arrows. The small arrows along the molecular axis point to the positions of the atoms for a maximal internuclear distance of . The optimal choice of the polarization direction of the visible pump pulse is also shown.

Image of FIG. 3.
FIG. 3.

Potential energy curves and of the molecule used in the simulations. In the present case the caging potential parameter is and is .

Image of FIG. 4.
FIG. 4.

Schematic display of the experimental setup. Coherent intramolecular vibrations are generated by resonant electronic excitation with an ultrashort visible pulse within a thin layer of the molecular crystal. The structural changes due to the atomic motion are monitored by diffraction of a delayed x-ray probe pulse.

Image of FIG. 5.
FIG. 5.

Unit cell scattering factors. The components and of the unit cell scattering factor are displayed for different caging potential parameters, . The pump pulse parameters are , , . The Miller indices are . The wavelength of the x-ray probe is . (a) UCSF for , 4.0, 3.5, and , and (b) UCSF for .

Image of FIG. 6.
FIG. 6.

Time-resolved x-ray diffraction signal for different caging potential parameters . The different values are indicated next to the curves in angstroms. The Miller indices are 004. The FWHM of the x-ray pulse is . All other parameters are the same as for Fig. 5.

Image of FIG. 7.
FIG. 7.

Unit cell scattering factors for Miller indices . The caging potential parameter is . All the other parameters are the same as for Fig. 5.

Image of FIG. 8.
FIG. 8.

Time-resolved x-ray diffraction signal for different experimental arrangements. The corresponding Miller indices are indicated next to the curves. (a) The peak intensity of the pump pulse is and the FWHM of the x-ray probe pulse is . (b) The peak intensity of the pump pulse is and the FWHM of the x-ray pulse is .

Image of FIG. 9.
FIG. 9.

Time-resolved x-ray signal for different pump intensities. The corresponding peak intensities are indicated next to the curves in . All the other parameters are the same as for Fig. 8(a).

Tables

Generic image for table
Table I.

Potential parameters of the molecule used in the simulations (see Ref. 20).

Generic image for table
Table II.

Coefficients and used to compute the atomic scattering factor of iodine according to Eq. (22). The parameter in this formula is equal to 4.0712 (see Ref. 27).

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/content/aip/journal/jap/97/1/10.1063/1.1825630
2004-12-16
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Time-resolved x-ray diffraction in a molecular crystal
http://aip.metastore.ingenta.com/content/aip/journal/jap/97/1/10.1063/1.1825630
10.1063/1.1825630
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