Molecular Structures, Dipole Moments, and Electronic Properties of β-HMX under External Electric Field from First-Principles Calculations

direction of the coordinate system on individual β-HMX molecules reveals that the strong polarization effect induced by the electric field enhances the decomposition of the N1-N3 bonds. In addition, due to the periodic potential energy of β-HXM crystal, the polarization effect of β-HMX crystal caused by an external electric field is much smaller than that of a single β-HXM molecule.