Analysis of nitrate ester explosives (e.g., nitroglycerine) using gas chromatography–vacuum ultraviolet spectroscopy (GC–VUV) results in their thermal decomposition into nitric oxide, water, carbon monoxide, oxygen, and formaldehyde. These decomposition products exhibit highly structured spectra in the VUV that is not seen in larger molecules. Computational analysis using time-dependent density functional theory (TDDFT) was utilized to investigate the excited states and vibronic transitions of these decomposition products. The experimental and computational results are compared with those in previous literature using synchrotron spectroscopy, electron energy loss spectroscopy (EELS), photoabsorption spectroscopy, and other computational excited state methods. It was determined that a benchtop GC–VUV detector gives comparable results to those previously reported, and TDDFT could predict vibronic spacing and model molecular orbital diagrams.

中文翻译：

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EXPRESS：使用气相色谱-真空紫外光谱法鉴定硝酸酯炸药的热分解产物：实验和计算研究

使用气相色谱-真空紫外光谱 (GC-VUV) 分析硝酸酯炸药（例如硝化甘油）会导致它们热分解为一氧化氮、水、一氧化碳、氧气和甲醛。这些分解产物在 VUV 中表现出高度结构化的光谱，这在较大的分子中是看不到的。使用时间相关密度泛函理论 (TDDFT) 的计算分析被用来研究这些分解产物的激发态和振动跃迁。使用同步加速器光谱、电子能量损失光谱 (EELS)、光吸收光谱和其他计算激发态方法将实验和计算结果与先前文献中的结果进行比较。