A Transferable Intermolecular Potential for Nitramine Crystals

Report No. ARL-TR-2372
Authors: Sorescu, Dan C.; Rice, Betsy M.; Thompson, Donald L.
Date/Pages: December 2000; 44 pages
Note: Prepared in cooperation with Department of Chemistry, Oklahoma State Univ., Stillwater, OK.
Abstract: We have analyzed the transferability of a previously proposed Buckingham repulsion.dispersion intermolecular potential for the explosive hexahydro-l,3,5-s-trinitro-l,3,5-s-triazine (RDX) (Sorescu, D. C., B. M. Rice, and D. L. Thompson, Journal of physical Chemistry B, vol. 101, p. 798, 1997) to predict the crystal structures (within the approximation of rigid molecules) of a database of 30 nitramines. These include acyclic, monocyclic, and polycyclic molecules. It is shown that the proposed potential model is able to accurately reproduce the crystallographic structures and lattice energies (where available) of these crystals. For the majority of these crystals, the best agreement with experimental structural and energetic data is obtained in those cases when the electrostatic charges have been determined using ab initio methods that include electron correlations effects (namely MP2 and B3LYP). The use 0 the electrostatic charges calculated at the Hartree-Fock level results in large deviations of the predicted lattice energies from the experimental values. The deviations of the lattice energies can be significantly decreased by scaling the electrostatic charges with a constant factor.
Distribution: Approved for public release
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Last Update / Reviewed: December 1, 2000