First-principles study of the four polymorphs of crystalline octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine.

@article{Zhu2007FirstprinciplesSO,
  title={First-principles study of the four polymorphs of crystalline octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine.},
  author={Weihua Zhu and Jijuan Xiao and Guang-fu Ji and Feng Zhao and Heming Xiao},
  journal={The journal of physical chemistry. B},
  year={2007},
  volume={111 44},
  pages={12715-22}
}
The electronic structure and vibrational properties of the four polymorphs of crystalline octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) have been studied using density functional theory within the local density approximation. The results show that the states of N in the ring make more important contributions to the valence bands than these of C and… CONTINUE READING