Cruse Courtney A, Pu Jingzhi, Goodpaster John V
Department of Chemistry and Chemical Biology, Indiana University-Purdue University Indianapolis (IUPUI), Indianapolis, USA.
Appl Spectrosc. 2020 Dec;74(12):1486-1495. doi: 10.1177/0003702820915506. Epub 2020 Oct 8.
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.
使用气相色谱 - 真空紫外光谱法（GC - VUV）分析硝酸酯炸药（如硝化甘油）会导致其热分解为一氧化氮、水、一氧化碳、氧气和甲醛。这些分解产物在真空紫外区呈现出大分子中未见的高度结构化光谱。利用含时密度泛函理论（TDDFT）进行的计算分析来研究这些分解产物的激发态和振转跃迁。将实验和计算结果与先前文献中使用同步辐射光谱、电子能量损失光谱（EELS）、光吸收光谱及其他计算激发态方法得到的结果进行比较。结果表明，台式GC - VUV检测器给出的结果与先前报道的结果相当，并且TDDFT能够预测振转间距并模拟分子轨道图。
