火炸药学报
火炸藥學報
화작약학보
CHINESE JOURNAL OF EXPLOSIVES & PROPELLANTS
2009年
6期
6-10
,共5页
李志敏%严英俊%冀慧莹%张建国%张同来%杨利
李誌敏%嚴英俊%冀慧瑩%張建國%張同來%楊利
리지민%엄영준%기혜형%장건국%장동래%양리
物理化学%密度泛函理论%分子结构%生成热%爆速%爆压
物理化學%密度汎函理論%分子結構%生成熱%爆速%爆壓
물이화학%밀도범함이론%분자결구%생성열%폭속%폭압
physical chemistry%density functional theory%molecular geometry%heat of formation%detonation velocity%detonation pressure
运用密度泛函理论DFT-B3LYP方法对5种苦味酸系列含能离子盐:苦味酸铵、苦味酸氨基脲、苦味酸碳酰肼、苦味酸氨基胍和苦味酸1,5-二氨基四唑进行了几何结构优化及红外振动分析,计算出生成热,并在此基础上,运用Kamlet-Jacobs方程估算出该类离子盐的爆速和爆压.
運用密度汎函理論DFT-B3LYP方法對5種苦味痠繫列含能離子鹽:苦味痠銨、苦味痠氨基脲、苦味痠碳酰肼、苦味痠氨基胍和苦味痠1,5-二氨基四唑進行瞭幾何結構優化及紅外振動分析,計算齣生成熱,併在此基礎上,運用Kamlet-Jacobs方程估算齣該類離子鹽的爆速和爆壓.
운용밀도범함이론DFT-B3LYP방법대5충고미산계렬함능리자염:고미산안、고미산안기뇨、고미산탄선정、고미산안기고화고미산1,5-이안기사서진행료궤하결구우화급홍외진동분석,계산출생성열,병재차기출상,운용Kamlet-Jacobs방정고산출해류리자염적폭속화폭압.
The DFT-B3LYP method was employed to optimize the molecular geometries of five kinds of picric energetic ionic salts:ammonium;aminoglycoluril; 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 Kamlet-Jacobs equation.
