A first-principles investigation into the hydrogen bond interaction in β-HMX
作者： Fang Chen , Hong Zhang , Feng Zhao , ChuanMin Meng , XinLu Cheng
DOI: 10.1007/S11433-010-4002-5
关键词: Electronic properties 、 Structural property 、 Mulliken population analysis 、 Hydrogen bond 、 Molecule 、 Density of states 、 Materials science 、 Orbit (dynamics) 、 Atomic physics 、 Crystal 、 General Physics and Astronomy
摘要: A theoretical study of structural and electronic properties β-HMX crystal is performed using density-functional theory (DFT). The total density states (TDOS) presented. atomic orbit projected state (PDOS) from the p-type C, N, O s-type H discussed. by analyzing PDOS shows that structure possesses C-H...O intra- inter-molecular hydrogen-bonding. There exists a hydrogen bonding between H5-1s O12-2p orbits, H19-1s O28-2p orbits intra molecules, O24-2p inter molecules. Mulliken population analysis also made.
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