A first-principles investigation into the hydrogen bond interaction in β-HMX

Abstract: A theoretical study of structural and electronic properties of β-HMX crystal is performed using density-functional theory (DFT). The total density of states (TDOS) is presented. The atomic orbit projected density of state (PDOS) from the p-type orbit of C, N, O and the s-type orbit of H is discussed. The study by analyzing the PDOS shows that the structure of β-HMX crystal possesses C-H...O intra- and inter-molecular hydrogen-bonding. There exists a hydrogen bonding between H₅-1s and O₁₂-2p orbits, between H₁₉-1s and O₂₈-2p orbits of intra molecules, and between H₁₉-1s and O₂₄-2p orbits of inter molecules. The Mulliken population analysis is also made.