【摘 要】
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The B3LYP/6-31+G(d)method of density functional theory(DFT)was used to study thermodynamic properties.The heat of formation(HOF)and calculated density were estimated to evaluate the detonation propert
【机 构】
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School of Chemistry and Material Science,Shanxi Normal University,Linfen,Shanxi,041004,PR China
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The B3LYP/6-31+G(d)method of density functional theory(DFT)was used to study thermodynamic properties.The heat of formation(HOF)and calculated density were estimated to evaluate the detonation properties using Kamlet-Jacobs equations,and the results were 9.95 km·s-1 for detonation velocity and 46.93 GPa for detonation pressure.According to the quantitative standard of energetics,as a high energy density material(HEDM),19-fluoro-9,10,20,21,22,23-hexanitrohexaazaisowurtzitane(FHNIW)essentially satisfies this requirement.
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