Abstract
The DFT-B3LYP method was employed to optimize the molecular geometries of five kinds of picric energetic ionic salts: ammonium; aminoglycolurilj carbohydrazide; aminoguanidinl; diaminotetrazole. Their IR vibration frequency and heat of formation were investigated. Based on the heat of formation, the detonation properties (detonation velocity and detonation pressure) of the title compounds were estimated from the KamletJacobs equation.
| Original language | English |
|---|---|
| Pages (from-to) | 6-10 |
| Number of pages | 5 |
| Journal | Huozhayao Xuebao/Chinese Journal of Explosives and Propellants |
| Volume | 32 |
| Issue number | 6 |
| Publication status | Published - 2009 |
Keywords
- Density functional theory
- Detonation pressure
- Detonation velocity
- Heat of formation
- Molecular geometry
- Physical chemistry