Energetics of intermolecular HONO formation in condensed-phase octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX)

We present preliminary work on the formation of HONO in condensed-phase HMX for the three pure polymorphic phases. Our results show that the energetics of the intermolecular hydrogen transfer (to form HONO on an adjacent molecule) is more favorable in δ-HMX than in α-HMX and β-HMX. The energetics of this intermolecular hydrogen transfer process follow the same trends of HMX sensitivity, where δ-HMX is found to be more sensitive to explosion compared to β-HMX.