Molecular Geometry Structure and Thermodynamic Properties of High Energetic Nitrogen Materials with Quantum Chemistry

摘要

High energetic nitrogen materials (HENM) has not only great power and appropriate sensitivity but also keeps extraordinary stability under shock, impact and thermal initiation conditions, however, its stable molecular structure and reactive hazard have not been clearly identified. In this paper, the molecular geometry structure of C12H10N6 was optimized, and its bond length, bond angles are calculated with density functional theories. Frequency analysis is also performed at the B3LYP/6-]31G level to identify the molecular structures and the local minimum structures. It is confirmed that C12H10N6 has two stable structures can be served as promising high energy density materials