Theoretical relationship between vibrational properties and impact sensitivity of energetic materials from the phonon upon transition theory

Based on the phonon-upon transition theory of energetic materials in molecular crystals, we analyzed the vibration properties of seven energetic materials with different chemical properties in doorway modes. The vibrational modes are divided into the phonon manifold and the intramolecular vibrational manifold. The phonon-vibron coupling is proportionally related to the energy transfer rates from the phonon manifold to the intramolecular vibration modes. Using the first-principles method of calculation, we calculated the energy transfer rates from the phonon manifold to the intramolecular vibration modes and discussed the relationship between energy transfer rates and experimental impact sensitivity. Our results show that there is a good correlation between the energy transfer rates and the impact sensitivity of energetic materials.