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Ab Initio Calculations of the N-N Bond Dissociation for the Gas-phase RDX and HMX

机译：气相RDX和HMX的N-N键解离的从头算计算

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摘要

NO2 fission is a vital factor for 1,3,5-Trinitroperhydro-1,3,5-triazine (RDX) and octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) decomposition. In this study, the geometry of the gas-phase RDX and HMX molecules was optimized, and the bond order and the bond dissociation energy of the N-N bonds were examined. Moreover, the rate constants of the gas-phase RDX and HMX conformers, concerning the N-N bond dissociation, were evaluated using the microcanonical variational transition state theory (μVT). The calculation results have shown that HMX is more stable than RDX in terms of the N-N bond dissociation, and the conformers stability parameters were as follows: RDXaaa < RDXaae < HMX I < HMX II. In addition, for the RDX conformers, the N-N bond of the pseudo-equatorial positioning of the nitro group was more stable than the N-N bond of the axial positioning of the nitro group, while the results were opposite in the case of the HMX conformers. Moreover, it has been shown that the dissociation rate constant of the N-N bond is influenced by the temperature significantly, thus the rate constants were much lower (<10−10 s−1) when the temperature was less than 1000 K.
机译：NO2裂变是1,3,5-Trinitroperhydro-1,3,5-triazine（RDX）和octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine（HMX）的重要因素分解。在这项研究中，优化了气相RDX和HMX分子的几何形状，并研究了N-N键的键序和键离解能。此外，使用微规范变迁过渡态理论（μVT）对涉及N-N键解离的气相RDX和HMX构象异构体的速率常数进行了评估。计算结果表明，就N-N键解离而言，HMX比RDX更稳定，构象稳定性参数如下：RDXaaa -10 s -1 ）当温度低于1000 K时。

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