We present the density functional theory (DFT) calculations for microscopic electron properties of β-HMX under shock loading. The metallization pressure is determined to be within 30∼55 GPa. The frontier molecular orbitals mainly localize on N-NO₂ groups initially and disperse with pressure increase, while HOMO and LUMO orbitals trend to aggregate with each other. The deformation of N-NO₂ groups and enhanced hydrogen-bonding interactions cause the electron delocalization and lower the band gap, inducing the reaction initiation finally. Our results show that using the electron properties can reliably predict the initial decomposition of energetic materials under shock loading.

中文翻译：

---

电子性质的动态演化：冲击载荷下凝聚相β-HMX的理论研究

我们提出了在冲击载荷下β-HMX微观电子性质的密度泛函理论（DFT）计算。确定金属化压力在30〜55GPa内。前沿的分子轨道最初主要位于N-NO ₂基团上，并随着压力的增加而分散，而HOMO和LUMO轨道趋于彼此聚集。N-NO ₂基团的变形和增强的氢键相互作用导致电子离域并降低了带隙，最终诱导了反应的引发。我们的结果表明，利用电子特性可以可靠地预测高能材料在冲击载荷下的初始分解。