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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Inelastic neutron scattering spectrum of cyclotrimethylenetrinitramine: A comparison with solid-state electronic structure calculations
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Inelastic neutron scattering spectrum of cyclotrimethylenetrinitramine: A comparison with solid-state electronic structure calculations

机译：环三亚甲基三硝胺的非弹性中子散射光谱：与固态电子结构计算的比较

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摘要

Solid-state geometry optimizations and corresponding normal-mode analysis of the widely used energetic material cyclotrimethylenetrinitramine (RDX) were performed using density functional theory with both the generalized gradient approximation (BLYP and BP functionals) and the local density approximation (PWC and VWN functionals). The structural results were found to be in good agreement with experimental neutron diffraction data and previously reported calculations based on the isolated-molecule approximation. The vibrational inelastic neutron scattering (INS) spectrum of polycrystalline RDX was measured and compared with Simulated INS constructed from the solid-state calculations. The vibrational frequencies calculated from the solid-state methods had average deviations of 10 cm(-1) or less, whereas previously published frequencies based on an isolated-molecule approximation had deviations of 65 cm(-1) or less, illustrating the importance of including crystalline forces. Oil the basis of the calculations and analysis, it was possible to assign the normal modes and symmetries, which agree well with previous assignments. Four possible "doorway modes" were found in the energy range defined by the lattice modes, which were all found to contain fundamental contributions from rotation of the nitro groups.
机译：使用密度泛函理论，广义梯度近似（BLYP和BP泛函）和局部密度近似（PWC和VWN泛函），对广泛使用的高能材料环三亚甲基三硝胺（RDX）进行了固态几何优化和相应的正常模式分析。发现该结构结果与实验中子衍射数据和先前报道的基于孤立分子近似的计算结果非常吻合。测量了多晶RDX的振动非弹性中子散射（INS）光谱，并将其与通过固态计算构建的模拟INS进行了比较。从固态方法计算出的振动频率的平均偏差为10 cm（-1）或更小，而以前基于孤立分子近似值发表的频率的偏差为65 cm（-1）或更小，说明了振动的重要性。包括结晶力。在计算和分析的基础上，可以分配正常模式和对称性，这与以前的分配非常吻合。在由晶格模式定义的能量范围内发现了四种可能的“门道模式”，所有这些都包含了硝基旋转的基本作用。

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