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

作者：Chen Fang; Zhang Hong^*; Zhao Feng; Meng ChuanMin; Cheng XinLu

来源：Science China Physics,Mechanics & Astronomy, 2010, 53(6): 1080-1085.

DOI：10.1007/s11433-010-4002-5

• structural property
• hydrogen bond
• beta-HMX
• population analysis

A theoretical study of structural and electronic properties of beta-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 beta-HMX crystal possesses C-H...O intra- and inter-molecular hydrogen-bonding. There exists a hydrogen bonding between H-5-1s and O-12-2p orbits, between H-19-1s and O-28-2p orbits of intra molecules, and between H-19-1s and O-24-2p orbits of inter molecules. The Mulliken population analysis is also made.

• 出版日期2010-6
• 单位四川大学; 中国工程物理研究院流体物理研究所; 中国工程物理研究院