摘要
Application of quantum chemistry to the calculation of bond length, bond angles of RDX, the structure of RDX is optimized with ab initio and density functional theories. The standard basis set 6-31G is used in conjunction with the DFT and ab intio methods. Frequency analysis is also performed at the B3LYP/6-31G level of theory to identify the molecular structures and the local minimum structures. It is confirmed that RDX has only one stable structure. The Total Energy, Zero Point Vibrational Energy(ZPVE), Specific Heat and Entropy are calculated. Thermal Energy are respective 434,945 and 435.176 kJ/mol in according with ab intio theories and DFT theories, which are quietly close to the experimental value 442.746 kJ/mol.
| 源语言 | 英语 |
|---|---|
| 页 | 222-226 |
| 页数 | 5 |
| 出版状态 | 已出版 - 2003 |
| 活动 | Proceedings of the 2003 International Autumn Seminar on Propellants, Explosives and Pyrotechnics (2003 IASPEP) - Theory and Practice of Energetic Materials - Guilin, 中国 期限: 15 10月 2003 → 18 10月 2003 |
会议
| 会议 | Proceedings of the 2003 International Autumn Seminar on Propellants, Explosives and Pyrotechnics (2003 IASPEP) - Theory and Practice of Energetic Materials |
|---|---|
| 国家/地区 | 中国 |
| 市 | Guilin |
| 时期 | 15/10/03 → 18/10/03 |
指纹
探究 'Application of Ab IntioTheories and DTF Theories to the Study on the Molecular Geometry Structure and Thermodynamic Properties of RDX' 的科研主题。它们共同构成独一无二的指纹。引用此
Guo, H., & Qian, X. (2003). Application of Ab IntioTheories and DTF Theories to the Study on the Molecular Geometry Structure and Thermodynamic Properties of RDX. 222-226. 论文发表于 Proceedings of the 2003 International Autumn Seminar on Propellants, Explosives and Pyrotechnics (2003 IASPEP) - Theory and Practice of Energetic Materials, Guilin, 中国.