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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Confirmation of PNNL Quantitative Infrared Cross-Sections for Isobutane
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Confirmation of PNNL Quantitative Infrared Cross-Sections for Isobutane

机译：异丁烷的PNNL定量红外横截面的确认

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摘要

The Pacific Northwest National Laboratory (PNNL) gas-phase database is a compilation of quantitative experimental (5, 25, and 50 degrees C) infrared spectra of ca. 500 molecules, designed for in situ, standoff or remote sensing of gases and vapors at or near atmospheric pressure. The data are characterized by calibration on both the wavenumber and intensity axes. Recent papers have called into question the PNNL intensity values for isobutane, [2-methylpropane, HC(CH3)(3)], suggesting discrepancies of 30-40%. In this study, we remeasure and re-examine the intensity values of isobutane using both similar and alternate methods to those used to generate the original PNNL database spectra. Indirect confirmation from literature data of homologous molecules and direct confirmation from new results confirm that for many band integrals across the isobutane spectrum, the original PNNL data are indeed accurate to within the reported 3% experimental uncertainty.
机译：太平洋西北国家实验室（PNNL）气相数据库是对约500个分子的定量实验（5、25和50摄氏度）红外光谱的汇编，设计用于在大气压或接近大气压下对气体和蒸汽进行原位、远距离或遥感。数据的特点是在波数轴和强度轴上进行校准。最近的论文对异丁烷[2-甲基丙烷，HC（CH3）（3）]的PNNL强度值提出了质疑，表明存在30-40%的差异。在这项研究中，我们使用与生成原始PNNL数据库光谱的方法相似和替代的方法重新测量和检查异丁烷的强度值。来自同源分子文献数据的间接确认和来自新结果的直接确认证实，对于跨异丁烷光谱的许多带积分，原始PNNL数据确实准确到报告的3%实验不确定度范围内。

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