In this article, hybrid functional B3LYP method is used to construct the reactant structure of energetic components in propellant at the bhandhlyp/6-31g(d) level, and to calculate the closed-shell layer of the system. At the bhandhlyp/6-31g(d) level, the energy difference (activation energy) between the transition state and the reactant was calculated and the reaction mechanism between energetic components was analyzed. It is found that the O30 atom of RDX first breaks off from the nitro group and is easier to break away from RDX and interact with the vertex atom Al1 of the Al13 cluster. With the further separation of O30, it also acts with Al11 until it completely breaks away from N26 atom. The activation energy of this reaction is 56.448 × 103 J mol−1. The oxygen dioxide atom in ammonium perchlorate is more likely to interact with the Al11 atom of the Al13 cluster. With the reaction proceeding, the O22 atom will not completely separate from the Cl19 atom. The activation energy of the reaction is 27.830 × 103 J mol−1.

中文翻译：

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基于量子化学计算的端羟基聚丁二烯推进剂含能组分热反应机理模拟

本文采用混合泛函B3LYP方法构建了bhandhlyp/6-31g(d)能级推进剂中含能组分的反应物结构，并计算了系统的闭壳层。在bhandhlyp/6-31g(d)能级，计算过渡态与反应物的能量差（活化能），分析含能组分之间的反应机理。发现RDX的O30原子首先脱离硝基，更容易脱离RDX并与Al13簇的顶点原子Al1相互作用。随着 O30 的进一步分离，它也与 Al11 一起作用，直到它完全脱离 N26 原子。该反应的活化能为 56.448 × 103 J mol-1。高氯酸铵中的二氧化氧原子更可能与 Al13 簇的 Al11 原子相互作用。随着反应的进行，O22 原子不会与Cl19 原子完全分离。反应活化能为 27.830 × 103 J mol-1。