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An experimentally-accurate and complete room-temperature infrared HCN line-list for the HITRAN database
Journal of Quantitative Spectroscopy and Radiative Transfer ( IF 2.3 ) Pub Date : 2021-04-08 , DOI: 10.1016/j.jqsrt.2021.107666
Georg Ch. Mellau , Vladimir Yu. Makhnev , Iouli E. Gordon , Nikolay F. Zobov , Jonathan Tennyson , Oleg L. Polyansky

A hydrogen cyanide line list (MOMeNT-90) developed for the HITRAN spectroscopic database covering 0–7500 cm1 range (λ>1330 nm) is presented. The line list is a combination of the variationally calculated line intensities with line centers obtained from experimentally derived energy levels. There are four features of this line list which distinguishes it from the previously calculated ones. First, the intensities are variationally calculated using a new, high-accuracy potential energy surface (PES) obtained via fitting the PES using experimental energy levels. Second, a new ab initio dipole moment surface was calculated at a high level of quantum chemical theory. Based on the wave functions calculated with the new PES and use of the new dipole moment surface, line intensities are reported which of similar accuracy to those obtained experimentally. Third, the calculated states are mapped to the existing complete set of experimental eigenenergies, resulting in an assigned and complete HCN line list down to the HITRAN intensity threshold of 1034 cm/molecule. Fourth, extensive validation of the line list is provided through line-by-line comparisons of the results with measured HCN spectra which confirms the accuracy of the intensities used to construct the line list. The line list is augmented with parameters needed to calculate line widths for pressure-dependent simulations.



中文翻译:

针对HITRAN数据库的实验准确且完整的室温红外HCN线列表

为HITRAN光谱数据库开发的氰化氢线列表(MOMeNT-90),覆盖范围为0–7500 cm-1个 范围 (λ>1330 nm)。线列表是通过计算得出的线强度与从实验得出的能级获得的线中心的组合。此行列表有四个功能,可将其与先前计算的功能区分开。首先,使用新的,高精度的势能面(PES)来计算强度,该新的高精度势能面是通过使用实验能级对PES进行拟合而获得的。其次,一个新的从头开始偶极矩表面是在高水平的量子化学理论下计算的。基于使用新的PES计算的波函数和使用新的偶极矩表面,报告了与实验获得的线强度具有相似精度的线强度。第三,将计算得到的状态映射到现有的实验本能的完整集合,从而得到一个分配的完整HCN线列表,直至HITRAN强度阈值。10-34 厘米/分子。第四,通过将结果与测得的HCN光谱逐行比较,从而对线列表进行了广泛的验证,这证实了用于构建线列表的强度的准确性。管路列表增加了计算压力相关模拟所需的管路宽度所需的参数。

更新日期:2021-04-29
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