Skip to main content Accessibility help

Ab Initio Study of Electronic Structure of RDX Molecular Crystal

  • Guang Gao (a1), Ravindra Pandey (a2) and A. Barry Kunz (a2)


An embedded molecular cluster model is used to study the electronic structure of cyclotrimethylene trinitramine(RDX) molecular crystal. In this model, a molecular cluster describing a local region of the crystal is treated in the Hartree-Fock approximation. The embedding lattice is represented by multipoles that are determined quantum-mechanically. Cluster-lattice orthogonality is achieved by transforming canonical orbitals to orbitals which are localized on individual molecular sites by means of a self-consistent localization potential. Results for the free molecule and the perfect crystal demonstrate the domination of three N-NO2 groups on intermolecular properties. For the defective crystal, results show a significant distortion in the electronic structure caused by local deformations in the lattice that may account for the formation of hot spots.



Hide All
1. Sharma, J. and Beard, B. C., This Volume.
2. Vail, J., Pandey, R. and Kunz, A. B., Rev. Solid State Sciences 5, 241 (1991).
3. Gilbert, T. L., in Molecular Orbitals in Chemistry, Physics and Biology, edited by Lowdin, P. O. and Pullman, B. (Academic Press, New York, 1964).
4. Kunz, A. B. and Klein, D. L., Phys. Rev. B 17, 4614 (1978).
5. Kunz, A. B. and Vail, J. M., Phys. Rev. B 38, 1058 (1988);
Kunz, A. B. and Vail, J. M., Phys. Rev. B38, 1064 (1988).
6. Choi, C. S. and Prince, E., Acta Cryst., B28, 2857(1972).
7. Huzinaga, S., Gaussian Basis Sets for Molecular Calculations (1984).
8. Karpowicz, R. J. and Brill, T. B., J. Phys. Chem., 88, 348(1984).
9. Armstrong, R. W., Coffey, C. S. and Elban, W. L., Acta Metall., 30, 2111(1982); R. W. Armstrong (private communication)


Full text views

Total number of HTML views: 0
Total number of PDF views: 0 *
Loading metrics...

Abstract views

Total abstract views: 0 *
Loading metrics...

* Views captured on Cambridge Core between <date>. This data will be updated every 24 hours.

Usage data cannot currently be displayed