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

关键词： high energetic nitrogen materials molecular structure quantum chemistry

作者: GUO Hong WANG Lijun QIAN Xinming

作者单位: Department of Chemistry and Life Science, Qujing Normal University, Qujing 655000, Yunnan, China Sch School of Materials Science and Engineering, University of Science and Technology Beijing, Beijing 1 State Key Lab of Explosion Science and Technology, Beijing Institute of Technology, Beijing 100081,

会议类型: 国际会议

会议名称: 2007国际推进剂、炸药、烟火技术秋季研讨会(The 2007 International Autumn Seminar on Propellants,Explosives and Pyrotechnics)

会议地点: 西安

会议语种:英文

页码: 222-225

在线出版日期: 2007-10-23（万方平台首次上网日期，不代表论文的发表时间）