Intermolecular Potential for the Hexahydro-1 , 3 , 5-trinitro-1 , 3 , 5 ,-s-triazine ( RDX ) Crystal : A Crystal-Packing , Monte Carlo , and Molecular Dynamics Study

@inproceedings{SorescuIntermolecularPF,
  title={Intermolecular Potential for the Hexahydro-1 , 3 , 5-trinitro-1 , 3 , 5 ,-s-triazine ( RDX ) Crystal : A Crystal-Packing , Monte Carlo , and Molecular Dynamics Study},
  author={Dan C. Sorescu and Donald L. Thompson}
}
We have developed an intermolecular potential that describes the structure of the a-form of the hexahydro-l,3,5-trinitro,l,3,5-s-triazine (RDX) crystal. The potential is composed of pairwise atom-atom (6-exp) Buckingham interactions and charge-charge interactions. The parameters of the Buckingham repulsion-dispersion terms have been determined through a combination of nonlinear least-squares fitting to observed crystal structures and lattice energies and trial-and-error adjustment. Crystal… CONTINUE READING
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