Working Paper
Authors
- Genbai Chu
China Academy of Engineering Physics ,
- Zuhua Yang ,
- Tao Xi ,
- Jianting Xin ,
- Yongqiang Zhao ,
- Weihua He ,
- Min Shui ,
- Yuqiu Gu ,
- Ying Xiong ,
- Tao Xu
Abstract
Understanding the structural, geometrical and
chemical changes that occur after electronic excitation is essential to unraveling
the inherent mechanism of nitro
explosives. In
this work, relaxed structures of typical nitro explosives in the excited state are
investigated by time-dependent density functional theory. During the excitation
process, nitro group becomes activated and then relaxes,
leading to a relaxed structure. All five nitro explosives exhibit a similar
behavior, and impact sensitivity is related to excitation energy of relaxed structure. High sensitivity d-HMX has a lower excitation energy for relaxed
structure than b-HMX. This work offers a novel insight into energetic
material.
Content

Supplementary material

Supplementary information