Crystal density predictions for nitramines based on quantum chemistry

An efficient and convenient method for predicting the crystalline densities of energetic materials was established based on the quantum chemical computations. Density functional theory (DFT) with four different basis sets (6-31G **, 6-311G **, 6-31+G **, and 6-311++G **) and various semiempirical mo...

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Veröffentlicht in:	Journal of hazardous materials 2007-03, Vol.141 (1), p.280-288
Hauptverfasser:	Qiu, Ling, Xiao, Heming, Gong, Xuedong, Ju, Xuehai, Zhu, Weihua
Format:	Artikel
Sprache:	eng
Schlagworte:	Aniline Compounds - chemistry Applied sciences Crystallization Densities Density functional theory Energetic nitramines Exact sciences and technology Nitrobenzenes - chemistry Pollution Quantum Theory Semiempirical MO method
Online-Zugang:	Volltext
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