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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >The great diversity of HMX conformers: Probing the potential energy surface using CCSD(T)
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The great diversity of HMX conformers: Probing the potential energy surface using CCSD(T)

机译：HMX构形器的多样性：使用CCSD（T）探测势能面

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摘要

The octahydro-1,3,5,7-tetranitro-1,3,5,7-tetraazocine (HMX) molecule is a very commonly studied system, in all 3 phases, because of its importance as an explosive; however, no one has ever attempted a systematic study of what all the major gas-phase conformers are. This is critical to a mechanistic study of the kinetics involved, as well as the viability of various crystalline polymorphs based on the gas-phase conformers. We have used existing knowledge of basic cyclooctane chemistry to survey all possible HMX conformers based on its fundamental ring structure. After studying what geometries are possible after second-order many-body perturbation theory (MBPT(2)) geometry optimization, we calculated the energetics using coupled cluster singles, doubles, and perturbative triples (CCSD(T))/cc-pVTZ. These highly accurate energies allow us to better calculate starting points for future mechanistic studies. Additionally, the plethora of structures are compared to existing experimental data of crystals. It is found that the crystal field effect is sometimes large and sometimes small for HMX.
机译：八氢-1,3,5,7-四硝基-1,3,5,7-四偶氮（HMX）分子在所有三个阶段都是非常常用的系统，因为它作为炸药非常重要。但是，没有人试图对所有主要的气相构象异构体进行系统的研究。这对于涉及的动力学以及基于气相构象异构体的各种结晶多晶型物的可行性的机械研究至关重要。我们已经使用了基础环辛烷化学的现有知识，基于其基本的环结构来调查所有可能的HMX构象异构体。在研究了二阶多体扰动理论（MBPT（2））几何优化之后可能的几何形状之后，我们使用耦合的簇单，双和扰动三元组（CCSD（T））/ cc-pVTZ计算了能级。这些高度精确的能量使我们能够更好地计算未来机械研究的起点。此外，将过多的结构与晶体的现有实验数据进行了比较。发现对于HMX，晶体场效应有时较大，有时较小。

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