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含能材料  2005 

二硝基多呋咱类气态标准生成热的计算

Keywords: 物理化学,气态标准生成热,二硝基多呋咱类,计算

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Abstract:

通过计算二硝基多呋咱类(呋咱环的个数为2~10)气态标准生成热,获得了一种较大分子生成热的有效算法,它包括三个步骤:(1)设计等键等电子对反应;(2)并行计算(如并行的Gaussian、Dmol3)获得分子的总能量(含ZPVE),并进一步获得反应热;(3)高精度能量计算方法(如G2、CBS)计算误差不超过7%,同时,还能够推广到其它体系。

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