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A computational analysis of the interaction of lattice and intramolecular vibrational modes in crystalline -RDX
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10.1063/1.2987368
/content/aip/journal/jcp/129/13/10.1063/1.2987368
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/13/10.1063/1.2987368

Figures

Image of FIG. 1.
FIG. 1.

The conformer of the RDX molecule.

Image of FIG. 2.
FIG. 2.

Sketch of characteristic directions for the internal motions of the molecule.

Image of FIG. 3.
FIG. 3.

Low-wave-number range of the normal mode density of states of and conformers, as well as crystalline -RDX at a pressure of .

Image of FIG. 4.
FIG. 4.

Lower medium range of the normal mode density of states of and conformers, as was as crystalline -RDX at a pressure of .

Image of FIG. 5.
FIG. 5.

Upper medium range of the normal mode density of states of and conformers, as well as crystalline -RDX at pressure of .

Image of FIG. 6.
FIG. 6.

High-range of the normal mode density of states of and conformers, as well as crystalline -RDX at a pressure of .

Image of FIG. 7.
FIG. 7.

Activities of bond stretches in the normal mode spectrum of the crystal. The CH range around is omitted.

Image of FIG. 8.
FIG. 8.

Activities of bend angles in the normal modes of the crystal, wave number range from .

Image of FIG. 9.
FIG. 9.

Activities of bend angles in the normal modes of the crystal, wave number range from . The apparent gaps in the data arise from the fact that there are no eigenmodes located in these data regions, see Figs. 3–6.

Image of FIG. 10.
FIG. 10.

Acitvies of the dihedral angles in the crystal modes. Included are the wag angle of the nitro groups (CNC–N) and three regular torsional angles. The figure is split into two panels for two wave-number ranges.

Image of FIG. 11.
FIG. 11.

Contributions of molecular C.M. translations and rotations to the crystal modes. The figure is split into two panels for two wave number ranges.

Image of FIG. 12.
FIG. 12.

Correlation maps of C.M. translations and internal dihedral motions for the normal modes. The first panel maps the correlation between molecule translations and the CNNO torsion. The second panel plots the molecule translation vs the wag angle CNC–N. Specially marked points correspond to the wave number ranges indicated.

Image of FIG. 13.
FIG. 13.

Example for the molecule motion in the band. Equilibrium state is drawn in black.

Image of FIG. 14.
FIG. 14.

Example for the molecule motion in the band. Equilibrium state is drawn in black.

Image of FIG. 15.
FIG. 15.

Examples of molecule motions for the 420 and bands. Equilibrium state is drawn in black.

Tables

Generic image for table
Table I.

Centers of bands calculated from the normal modes of this model arranged by wave number and symmetry. The intensities are based on the density of states for the particular mode group (vw, very weak; w, weak; m, medium; s, strong; vs, very strong). Alignment with Raman results of Haycraft et al. (Ref. 6) based on wave number and intensity. Potential doorway modes are in boldface.

Generic image for table
Table II.

Centers of bands (above ) calculated from the normal modes of this model arranged by wave number and symmetry. The intensities are based on the density of states for the particular mode group (vw, very weak; w, weal; m, medium; s, strong; vs, very strong). Alignment with Raman results of Haycraft et al. (Ref. 6) based on wave number and intensity.

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/content/aip/journal/jcp/129/13/10.1063/1.2987368
2008-10-01
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: A computational analysis of the interaction of lattice and intramolecular vibrational modes in crystalline α-RDX
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/13/10.1063/1.2987368
10.1063/1.2987368
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