Three conformers of the RDX molecule. Hydrogens are not shown.
Probabilities of chair and twist/boat conformers in NPT-MD simulations.
Probabilities of axial and equatorial orientations of groups. Angles of 40° and 140° to ring normal correspond to the axial; 90° indicates the equatorial.
Probabilities of dihedral angles (torsional motion).
Probabilities of wag angles of groups with respect to C-N-C planes.
Probabilities of chair conformers in crystal at various temperatures.
Molecular orientations in crystal at various temperatures. and are the angles between the ring normal vectors and the axis, being measured within the plane.
Variation of crystal density with temperature. Solid squares show present results. Triangles indicate those of Sorescu et al. (Ref. 35) Empty squares correspond to the experimental density at (Ref. 22).
Variation of lattice dimensions with temperature. Solid squares present our results triangles indicate those of Sorescu et al. (Ref. 35). Empty squares correspond to experimental values at (Ref. 22).
Radial distribution functions for several intermolecular pairs of atoms in crystal, at different temperatures: thick solid curves, ; thin solid curves, ; dotted curves, ; and dash-dot curves, .
Parameters for the angle bending, torsion, and nonbonded terms in the intramolecular potential.
Parameters for intermolecular potential.
Geometries of RDX conformers.
Calculated and experimental vibrational frequencies for the conformer of RDX (in ). The infrared experimental data are for the polymorph of the solid.
Calculated and experimental crystal properties of .
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